2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide

C30H30ClN3O5S — CID 15959364

About 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide (PubChem CID 15959364) has the molecular formula C30H30ClN3O5S and a molecular weight of 580.11 g/mol. Its IUPAC name is 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
• PubChem CID: 15959364
• Molecular Formula: C30H30ClN3O5S
• Molecular Weight: 580.11 g/mol
• Exact Mass: 579.16
• IUPAC Name: 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
• SMILES: COCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(O)c3cc4ccccc4o3)sc21
• InChI: InChI=1S/C30H30ClN3O5S/c1-33(18-25(35)27-13-20-5-3-4-6-26(20)39-27)16-22-14-23-28(36)24(17-34(11-12-38-2)30(23)40-22)29(37)32-15-19-7-9-21(31)10-8-19/h3-10,13-14,17,25,35H,11-12,15-16,18H2,1-2H3,(H,32,37)
• InChIKey: FGAFHMMBDLPAKP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.11
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide (CID 15959364) is 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide is COCCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN(C)CC(O)c3cc4ccccc4o3)sc21.

What is the InChIKey of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?

The InChIKey is FGAFHMMBDLPAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O5S/c1-33(18-25(35)27-13-20-5-3-4-6-26(20)39-27)16-22-14-23-28(36)24(17-34(11-12-38-2)30(23)40-22)29(37)32-15-19-7-9-21(31)10-8-19/h3-10,13-14,17,25,35H,11-12,15-16,18H2,1-2H3,(H,32,37).

What are the key properties of 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide?

2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 580.11 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-methylamino]methyl]-N-[(4-chlorophenyl)methyl]-7-(2-methoxyethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 15959364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).