N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide

C27H26N4O4S2 — CID 18909786

About N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18909786) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
• PubChem CID: 18909786
• Molecular Formula: C27H26N4O4S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.14
• IUPAC Name: N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)c2)c1
• InChI: InChI=1S/C27H26N4O4S2/c1-16(25(33)30-27-23(14-28)22-10-11-31(17(2)32)15-24(22)37-27)36-21-9-5-7-19(13-21)29-26(34)18-6-4-8-20(12-18)35-3/h4-9,12-13,16H,10-11,15H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: OLKYWLSEYNUCCN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

The IUPAC name of N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide (CID 18909786) is N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

The canonical SMILES for N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)c2)c1.

What is the InChIKey of N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

The InChIKey is OLKYWLSEYNUCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-16(25(33)30-27-23(14-28)22-10-11-31(17(2)32)15-24(22)37-27)36-21-9-5-7-19(13-21)29-26(34)18-6-4-8-20(12-18)35-3/h4-9,12-13,16H,10-11,15H2,1-3H3,(H,29,34)(H,30,33).

What are the key properties of N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide?

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 534.66 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18909786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).