3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C24H23BrN2O3S — CID 46040544

About 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040544) has the molecular formula C24H23BrN2O3S and a molecular weight of 499.43 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 46040544
• Molecular Formula: C24H23BrN2O3S
• Molecular Weight: 499.43 g/mol
• Exact Mass: 498.06
• IUPAC Name: 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
• SMILES: COc1ccccc1CCNC(=O)c1cc2scc(Br)c2n1Cc1ccccc1OC
• InChI: InChI=1S/C24H23BrN2O3S/c1-29-20-9-5-3-7-16(20)11-12-26-24(28)19-13-22-23(18(25)15-31-22)27(19)14-17-8-4-6-10-21(17)30-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,28)
• InChIKey: SSZPERDKQGLQQW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The IUPAC name of 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46040544) is 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

What is the SMILES notation for 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The canonical SMILES for 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is COc1ccccc1CCNC(=O)c1cc2scc(Br)c2n1Cc1ccccc1OC.

What is the InChIKey of 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

The InChIKey is SSZPERDKQGLQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O3S/c1-29-20-9-5-3-7-16(20)11-12-26-24(28)19-13-22-23(18(25)15-31-22)27(19)14-17-8-4-6-10-21(17)30-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,26,28).

What are the key properties of 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?

3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 499.43 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).