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

C28H28N4O5S2 — CID 18909522

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]-3,4-dimethoxybenzamide

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18909522) has the molecular formula C28H28N4O5S2 and a molecular weight of 564.69 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]-3,4-dimethoxybenzamide.

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]-3,4-dimethoxybenzamide
• PubChem CID: 18909522
• Molecular Formula: C28H28N4O5S2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.15
• 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]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)c2)cc1OC
• InChI: InChI=1S/C28H28N4O5S2/c1-16(26(34)31-28-22(14-29)21-10-11-32(17(2)33)15-25(21)39-28)38-20-7-5-6-19(13-20)30-27(35)18-8-9-23(36-3)24(12-18)37-4/h5-9,12-13,16H,10-11,15H2,1-4H3,(H,30,35)(H,31,34)
• InChIKey: OLWOYEYIEPAIHY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3,4-dimethoxybenzamide?

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]-3,4-dimethoxybenzamide (CID 18909522) 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]-3,4-dimethoxybenzamide.

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]-3,4-dimethoxybenzamide?

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]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)c2)cc1OC.

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]-3,4-dimethoxybenzamide?

The InChIKey is OLWOYEYIEPAIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S2/c1-16(26(34)31-28-22(14-29)21-10-11-32(17(2)33)15-25(21)39-28)38-20-7-5-6-19(13-20)30-27(35)18-8-9-23(36-3)24(12-18)37-4/h5-9,12-13,16H,10-11,15H2,1-4H3,(H,30,35)(H,31,34).

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]-3,4-dimethoxybenzamide?

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 564.69 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18909522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).