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

C26H24N4O3S2 — CID 18911271

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

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18911271) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 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]-2-methylbenzamide.

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]-2-methylbenzamide
• PubChem CID: 18911271
• Molecular Formula: C26H24N4O3S2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)c4ccccc4C)c3)c2C#N)C1
• InChI: InChI=1S/C26H24N4O3S2/c1-16-6-3-4-9-20(16)25(33)28-18-7-5-8-19(12-18)34-15-24(32)29-26-22(13-27)21-10-11-30(17(2)31)14-23(21)35-26/h3-9,12H,10-11,14-15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: IZBRHXAUZAMUPW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-2-methylbenzamide?

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]-2-methylbenzamide (CID 18911271) is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide.

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]-2-methylbenzamide?

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]-2-methylbenzamide is CC(=O)N1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)c4ccccc4C)c3)c2C#N)C1.

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]-2-methylbenzamide?

The InChIKey is IZBRHXAUZAMUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-16-6-3-4-9-20(16)25(33)28-18-7-5-8-19(12-18)34-15-24(32)29-26-22(13-27)21-10-11-30(17(2)31)14-23(21)35-26/h3-9,12H,10-11,14-15H2,1-2H3,(H,28,33)(H,29,32).

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]-2-methylbenzamide?

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 504.64 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-methylbenzamide is sourced from PubChem (CID 18911271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).