2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane

C₉₁H₁₀₅F₃N₁₈O₁₂S₃ — CID 158324557

About 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane

2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane (PubChem CID 158324557) has the molecular formula C₉₁H₁₀₅F₃N₁₈O₁₂S₃ and a molecular weight of 1796.15 g/mol. Its IUPAC name is 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane.

Molecular Properties

• Compound Name: 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane
• PubChem CID: 158324557
• Molecular Formula: C₉₁H₁₀₅F₃N₁₈O₁₂S₃
• Molecular Weight: 1796.15 g/mol
• Exact Mass: 1794.73
• IUPAC Name: 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane
• SMILES: CC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ncc(C(=O)NCCN5CCOCC5)n4C)sc23)c(F)c1.CC(C)N=C=O.Cn1c(C(=O)NCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(CC(=O)CC4CC4)cc3F)c2s1.Cn1c(C(=O)NCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1.NC1CC1
• InChI: InChI=1S/C30H32FN5O4S.C30H34FN5O4S.C24H25FN6O3S.C4H7NO.C3H7N/c1-35-24(30(38)33-8-9-36-10-12-39-13-11-36)18-34-29(35)27-17-23-28(41-27)26(6-7-32-23)40-25-5-4-20(16-22(25)31)15-21(37)14-19-2-3-19;1-19(2)14-21(37)15-20-4-5-25(22(31)16-20)40-26-6-7-32-23-17-27(41-28(23)26)29-34-18-24(35(29)3)30(38)33-8-9-36-10-12-39-13-11-36;1-30-18(24(32)28-6-7-31-8-10-33-11-9-31)14-29-23(30)21-13-17-22(35-21)20(4-5-27-17)34-19-3-2-15(26)12-16(19)25;1-4(2)5-3-6;4-3-1-2-3/h4-7,16-19H,2-3,8-15H2,1H3,(H,33,38);4-7,16-19H,8-15H2,1-3H3,(H,33,38);2-5,12-14H,6-11,26H2,1H3,(H,28,32);4H,1-2H3;3H,1-2,4H2
• InChIKey: GPGDITACQWNWIM-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 360.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.15
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane?

The IUPAC name of 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane (CID 158324557) is 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane.

What is the SMILES notation for 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane?

The canonical SMILES for 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane is CC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ncc(C(=O)NCCN5CCOCC5)n4C)sc23)c(F)c1.CC(C)N=C=O.Cn1c(C(=O)NCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(CC(=O)CC4CC4)cc3F)c2s1.Cn1c(C(=O)NCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1.NC1CC1.

What is the InChIKey of 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane?

The InChIKey is GPGDITACQWNWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4S.C30H34FN5O4S.C24H25FN6O3S.C4H7NO.C3H7N/c1-35-24(30(38)33-8-9-36-10-12-39-13-11-36)18-34-29(35)27-17-23-28(41-27)26(6-7-32-23)40-25-5-4-20(16-22(25)31)15-21(37)14-19-2-3-19;1-19(2)14-21(37)15-20-4-5-25(22(31)16-20)40-26-6-7-32-23-17-27(41-28(23)26)29-34-18-24(35(29)3)30(38)33-8-9-36-10-12-39-13-11-36;1-30-18(24(32)28-6-7-31-8-10-33-11-9-31)14-29-23(30)21-13-17-22(35-21)20(4-5-27-17)34-19-3-2-15(26)12-16(19)25;1-4(2)5-3-6;4-3-1-2-3/h4-7,16-19H,2-3,8-15H2,1H3,(H,33,38);4-7,16-19H,8-15H2,1-3H3,(H,33,38);2-5,12-14H,6-11,26H2,1H3,(H,28,32);4H,1-2H3;3H,1-2,4H2.

What are the key properties of 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane?

2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane has a molecular weight of 1796.15 g/mol, XLogP of 13.56, 30 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;cyclopropanamine;2-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide;2-isocyanatopropane is sourced from PubChem (CID 158324557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158324557 — identifiers, structure, computed properties (public domain)

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