tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

C90H100ClF9N10O14S3 — CID 162239631

IUPACtert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
SMILESC.C.CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1.CCO.COC(=O)Cl
InChIInChI=1S/C31H31F4N3O5S.C27H29FN4O3S.C26H23F4N3O3S.C2H3ClO2.C2H6O.2CH4/c1-5-12-38(29(40)43-30(2,3)4)17-20-6-8-22(37-16-20)26-15-23-28(44-26)25(10-11-36-23)42-24-9-7-19(13-21(24)32)14-27(39)41-18-31(33,34)35;1-5-12-32(26(33)35-27(2,3)4)16-17-6-8-20(31-15-17)24-14-21-25(36-24)23(10-11-30-21)34-22-9-7-18(29)13-19(22)28;1-2-8-31-13-17-3-5-19(33-14-17)23-12-20-25(37-23)22(7-9-32-20)36-21-6-4-16(10-18(21)27)11-24(34)35-15-26(28,29)30;1-5-2(3)4;1-2-3;;/h6-11,13,15-16H,5,12,14,17-18H2,1-4H3;6-11,13-15H,5,12,16,29H2,1-4H3;3-7,9-10,12,14,31H,2,8,11,13,15H2,1H3;1H3;3H,2H2,1H3;2*1H4
InChIKeyZWNIGBMGXNUXQE-UHFFFAOYSA-N
MW1848.48 g/mol
LogP23.80
Rot. Bonds27

About tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate

tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (PubChem CID 162239631) has the molecular formula C90H100ClF9N10O14S3 and a molecular weight of 1848.48 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.

Molecular Properties

Compound Nametert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
PubChem CID162239631
Molecular FormulaC90H100ClF9N10O14S3
Molecular Weight1848.48 g/mol
Exact Mass1846.61
IUPAC Nametert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
SMILESC.C.CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1.CCO.COC(=O)Cl
InChIInChI=1S/C31H31F4N3O5S.C27H29FN4O3S.C26H23F4N3O3S.C2H3ClO2.C2H6O.2CH4/c1-5-12-38(29(40)43-30(2,3)4)17-20-6-8-22(37-16-20)26-15-23-28(44-26)25(10-11-36-23)42-24-9-7-19(13-21(24)32)14-27(39)41-18-31(33,34)35;1-5-12-32(26(33)35-27(2,3)4)16-17-6-8-20(31-15-17)24-14-21-25(36-24)23(10-11-30-21)34-22-9-7-18(29)13-19(22)28;1-2-8-31-13-17-3-5-19(33-14-17)23-12-20-25(37-23)22(7-9-32-20)36-21-6-4-16(10-18(21)27)11-24(34)35-15-26(28,29)30;1-5-2(3)4;1-2-3;;/h6-11,13,15-16H,5,12,14,17-18H2,1-4H3;6-11,13-15H,5,12,16,29H2,1-4H3;3-7,9-10,12,14,31H,2,8,11,13,15H2,1H3;1H3;3H,2H2,1H3;2*1H4
InChIKeyZWNIGBMGXNUXQE-UHFFFAOYSA-N
XLogP23.80
TPSA301.29 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001848.48
LogP ≤ 523.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?
The IUPAC name of tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate (CID 162239631) is tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate.
What is the SMILES notation for tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?
The canonical SMILES for tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is C.C.CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.CCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)OCC(F)(F)F)cc4F)c3s2)nc1.CCO.COC(=O)Cl.
What is the InChIKey of tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?
The InChIKey is ZWNIGBMGXNUXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O5S.C27H29FN4O3S.C26H23F4N3O3S.C2H3ClO2.C2H6O.2CH4/c1-5-12-38(29(40)43-30(2,3)4)17-20-6-8-22(37-16-20)26-15-23-28(44-26)25(10-11-36-23)42-24-9-7-19(13-21(24)32)14-27(39)41-18-31(33,34)35;1-5-12-32(26(33)35-27(2,3)4)16-17-6-8-20(31-15-17)24-14-21-25(36-24)23(10-11-30-21)34-22-9-7-18(29)13-19(22)28;1-2-8-31-13-17-3-5-19(33-14-17)23-12-20-25(37-23)22(7-9-32-20)36-21-6-4-16(10-18(21)27)11-24(34)35-15-26(28,29)30;1-5-2(3)4;1-2-3;;/h6-11,13,15-16H,5,12,14,17-18H2,1-4H3;6-11,13-15H,5,12,16,29H2,1-4H3;3-7,9-10,12,14,31H,2,8,11,13,15H2,1H3;1H3;3H,2H2,1H3;2*1H4.
What are the key properties of tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate?
tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate has a molecular weight of 1848.48 g/mol, XLogP of 23.80, 27 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate;ethanol;methane;methyl carbonochloridate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate;2,2,2-trifluoroethyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate is sourced from PubChem (CID 162239631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).