1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

C238H228F7N25O22S7 — CID 158895315

IUPAC1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
SMILESCCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)o1.CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)cn1.CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)cn1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)nc1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)nc1.CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)n1C.CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)n1C
InChIInChI=1S/C36H34FN3O3S.C35H32FN3O3S.C35H32FNO4S.2C34H33FN4O3S.2C32H32FN5O3S/c1-3-15-38-21-26-8-10-28(40-22-26)32-20-29-35(44-32)31(12-16-39-29)43-30-11-9-25(17-27(30)37)19-34(42)36(13-14-36)33(41)18-24-6-4-23(2)5-7-24;1-2-15-37-21-25-8-10-27(39-22-25)31-20-28-34(43-31)30(12-16-38-28)42-29-11-9-24(17-26(29)36)19-33(41)35(13-14-35)32(40)18-23-6-4-3-5-7-23;1-2-3-5-10-25-12-14-29(40-25)31-22-27-34(42-31)30(15-18-37-27)41-28-13-11-24(19-26(28)36)21-33(39)35(16-17-35)32(38)20-23-8-6-4-7-9-23;1-3-14-36-20-24-21-38-33(39(24)2)29-19-26-32(43-29)28(11-15-37-26)42-27-10-9-23(16-25(27)35)18-31(41)34(12-13-34)30(40)17-22-7-5-4-6-8-22;1-2-13-36-15-16-39-22-25(21-38-39)30-20-27-33(43-30)29(10-14-37-27)42-28-9-8-24(17-26(28)35)19-32(41)34(11-12-34)31(40)18-23-6-4-3-5-7-23;1-4-13-34-19-23-20-36-32(38(23)3)29-18-26-31(42-29)28(12-14-35-26)41-27-11-10-21(16-25(27)33)15-24(39)17-30(40)37(2)22-8-6-5-7-9-22;1-3-12-34-14-15-38-21-23(20-36-38)30-19-27-32(42-30)29(11-13-35-27)41-28-10-9-22(17-26(28)33)16-25(39)18-31(40)37(2)24-7-5-4-6-8-24/h4-12,16-17,20,22,38H,3,13-15,18-19,21H2,1-2H3;3-12,16-17,20,22,37H,2,13-15,18-19,21H2,1H3;4,6-9,11-15,18-19,22H,2-3,5,10,16-17,20-21H2,1H3;4-11,15-16,19,21,36H,3,12-14,17-18,20H2,1-2H3;3-10,14,17,20-22,36H,2,11-13,15-16,18-19H2,1H3;5-12,14,16,18,20,34H,4,13,15,17,19H2,1-3H3;4-11,13,17,19-21,34H,3,12,14-16,18H2,1-2H3
InChIKeyJETKGIOBTBRFJM-UHFFFAOYSA-N
MW4148.05 g/mol
LogP50.39
Rot. Bonds91

About 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone

1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (PubChem CID 158895315) has the molecular formula C238H228F7N25O22S7 and a molecular weight of 4148.05 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
PubChem CID158895315
Molecular FormulaC238H228F7N25O22S7
Molecular Weight4148.05 g/mol
Exact Mass4144.54
IUPAC Name1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
SMILESCCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)o1.CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)cn1.CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)cn1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)nc1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)nc1.CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)n1C.CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)n1C
InChIInChI=1S/C36H34FN3O3S.C35H32FN3O3S.C35H32FNO4S.2C34H33FN4O3S.2C32H32FN5O3S/c1-3-15-38-21-26-8-10-28(40-22-26)32-20-29-35(44-32)31(12-16-39-29)43-30-11-9-25(17-27(30)37)19-34(42)36(13-14-36)33(41)18-24-6-4-23(2)5-7-24;1-2-15-37-21-25-8-10-27(39-22-25)31-20-28-34(43-31)30(12-16-38-28)42-29-11-9-24(17-26(29)36)19-33(41)35(13-14-35)32(40)18-23-6-4-3-5-7-23;1-2-3-5-10-25-12-14-29(40-25)31-22-27-34(42-31)30(15-18-37-27)41-28-13-11-24(19-26(28)36)21-33(39)35(16-17-35)32(38)20-23-8-6-4-7-9-23;1-3-14-36-20-24-21-38-33(39(24)2)29-19-26-32(43-29)28(11-15-37-26)42-27-10-9-23(16-25(27)35)18-31(41)34(12-13-34)30(40)17-22-7-5-4-6-8-22;1-2-13-36-15-16-39-22-25(21-38-39)30-20-27-33(43-30)29(10-14-37-27)42-28-9-8-24(17-26(28)35)19-32(41)34(11-12-34)31(40)18-23-6-4-3-5-7-23;1-4-13-34-19-23-20-36-32(38(23)3)29-18-26-31(42-29)28(12-14-35-26)41-27-11-10-21(16-25(27)33)15-24(39)17-30(40)37(2)22-8-6-5-7-9-22;1-3-12-34-14-15-38-21-23(20-36-38)30-19-27-32(42-30)29(11-13-35-27)41-28-10-9-22(17-26(28)33)16-25(39)18-31(40)37(2)24-7-5-4-6-8-24/h4-12,16-17,20,22,38H,3,13-15,18-19,21H2,1-2H3;3-12,16-17,20,22,37H,2,13-15,18-19,21H2,1H3;4,6-9,11-15,18-19,22H,2-3,5,10,16-17,20-21H2,1H3;4-11,15-16,19,21,36H,3,12-14,17-18,20H2,1-2H3;3-10,14,17,20-22,36H,2,11-13,15-16,18-19H2,1H3;5-12,14,16,18,20,34H,4,13,15,17,19H2,1-3H3;4-11,13,17,19-21,34H,3,12,14-16,18H2,1-2H3
InChIKeyJETKGIOBTBRFJM-UHFFFAOYSA-N
XLogP50.39
TPSA582.68 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds91
Heavy Atoms299
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004148.05
LogP ≤ 550.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?
The IUPAC name of 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone (CID 158895315) is 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone.
What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?
The canonical SMILES for 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is CCCCCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)o1.CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)cn1.CCCNCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)cn1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(C)cc6)CC5)cc4F)c3s2)nc1.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)nc1.CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccccc6)CC5)cc4F)c3s2)n1C.CCCNCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)n1C.
What is the InChIKey of 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?
The InChIKey is JETKGIOBTBRFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3O3S.C35H32FN3O3S.C35H32FNO4S.2C34H33FN4O3S.2C32H32FN5O3S/c1-3-15-38-21-26-8-10-28(40-22-26)32-20-29-35(44-32)31(12-16-39-29)43-30-11-9-25(17-27(30)37)19-34(42)36(13-14-36)33(41)18-24-6-4-23(2)5-7-24;1-2-15-37-21-25-8-10-27(39-22-25)31-20-28-34(43-31)30(12-16-38-28)42-29-11-9-24(17-26(29)36)19-33(41)35(13-14-35)32(40)18-23-6-4-3-5-7-23;1-2-3-5-10-25-12-14-29(40-25)31-22-27-34(42-31)30(15-18-37-27)41-28-13-11-24(19-26(28)36)21-33(39)35(16-17-35)32(38)20-23-8-6-4-7-9-23;1-3-14-36-20-24-21-38-33(39(24)2)29-19-26-32(43-29)28(11-15-37-26)42-27-10-9-23(16-25(27)35)18-31(41)34(12-13-34)30(40)17-22-7-5-4-6-8-22;1-2-13-36-15-16-39-22-25(21-38-39)30-20-27-33(43-30)29(10-14-37-27)42-28-9-8-24(17-26(28)35)19-32(41)34(11-12-34)31(40)18-23-6-4-3-5-7-23;1-4-13-34-19-23-20-36-32(38(23)3)29-18-26-31(42-29)28(12-14-35-26)41-27-11-10-21(16-25(27)33)15-24(39)17-30(40)37(2)22-8-6-5-7-9-22;1-3-12-34-14-15-38-21-23(20-36-38)30-19-27-32(42-30)29(11-13-35-27)41-28-10-9-22(17-26(28)33)16-25(39)18-31(40)37(2)24-7-5-4-6-8-24/h4-12,16-17,20,22,38H,3,13-15,18-19,21H2,1-2H3;3-12,16-17,20,22,37H,2,13-15,18-19,21H2,1H3;4,6-9,11-15,18-19,22H,2-3,5,10,16-17,20-21H2,1H3;4-11,15-16,19,21,36H,3,12-14,17-18,20H2,1-2H3;3-10,14,17,20-22,36H,2,11-13,15-16,18-19H2,1H3;5-12,14,16,18,20,34H,4,13,15,17,19H2,1-3H3;4-11,13,17,19-21,34H,3,12,14-16,18H2,1-2H3.
What are the key properties of 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone?
1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone has a molecular weight of 4148.05 g/mol, XLogP of 50.39, 91 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-methyl-5-(propylaminomethyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-(5-pentylfuran-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone;4-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone;1-[1-[2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone is sourced from PubChem (CID 158895315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).