3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

C27H22ClN3O4S2 — CID 2067224

About 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2067224) has the molecular formula C27H22ClN3O4S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 2067224
• Molecular Formula: C27H22ClN3O4S2
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.07
• IUPAC Name: 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(OC)c(OC)c3)c2c1N
• InChI: InChI=1S/C27H22ClN3O4S2/c1-33-19-9-7-15(28)12-17(19)30-26(32)25-24(29)23-16(14-6-8-20(34-2)21(11-14)35-3)13-18(31-27(23)37-25)22-5-4-10-36-22/h4-13H,29H2,1-3H3,(H,30,32)
• InChIKey: DSFSRBVQUWNPPK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 95.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (CID 2067224) is 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3cccs3)cc(-c3ccc(OC)c(OC)c3)c2c1N.

What is the InChIKey of 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is DSFSRBVQUWNPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4S2/c1-33-19-9-7-15(28)12-17(19)30-26(32)25-24(29)23-16(14-6-8-20(34-2)21(11-14)35-3)13-18(31-27(23)37-25)22-5-4-10-36-22/h4-13H,29H2,1-3H3,(H,30,32).

What are the key properties of 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 552.08 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethoxyphenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2067224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).