4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid

C29H31N3O3S — CID 69363734

About 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid

4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69363734) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 69363734
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3sc(C(=O)O)cc32)C1
• InChI: InChI=1S/C29H31N3O3S/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22/h3-8,11-14,16,20H,9-10,15,17-19H2,1-2H3,(H,34,35)
• InChIKey: AELIRIJFCXKDSK-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69363734) is 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid is CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(-c3ccccc3)c3sc(C(=O)O)cc32)C1.

What is the InChIKey of 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is AELIRIJFCXKDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-30-15-9-10-20(17-30)18-31(2)25(33)19-32-23-16-24(29(34)35)36-28(23)26(21-11-5-3-6-12-21)27(32)22-13-7-4-8-14-22/h3-8,11-14,16,20H,9-10,15,17-19H2,1-2H3,(H,34,35).

What are the key properties of 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid?

4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 501.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]-5,6-diphenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69363734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).