N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

C27H26N4O5S2 — CID 18909555

About N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18909555) has the molecular formula C27H26N4O5S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• PubChem CID: 18909555
• Molecular Formula: C27H26N4O5S2
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.13
• IUPAC Name: N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)c2)cc1OC
• InChI: InChI=1S/C27H26N4O5S2/c1-16(32)31-10-9-20-21(13-28)27(38-24(20)14-31)30-25(33)15-37-19-6-4-5-18(12-19)29-26(34)17-7-8-22(35-2)23(11-17)36-3/h4-8,11-12H,9-10,14-15H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: CKUSVMMHXXGBLB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18909555) is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)c2)cc1OC.

What is the InChIKey of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

The InChIKey is CKUSVMMHXXGBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S2/c1-16(32)31-10-9-20-21(13-28)27(38-24(20)14-31)30-25(33)15-37-19-6-4-5-18(12-19)29-26(34)17-7-8-22(35-2)23(11-17)36-3/h4-8,11-12H,9-10,14-15H2,1-3H3,(H,29,34)(H,30,33).

What are the key properties of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 550.66 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18909555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).