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

C28H28N4O3S2 — CID 18911436

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

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18911436) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 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-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
• PubChem CID: 18911436
• Molecular Formula: C28H28N4O3S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2
• InChI: InChI=1S/C28H28N4O3S2/c1-4-24(27(35)31-28-23(15-29)22-11-12-32(18(3)33)16-25(22)37-28)36-21-10-6-9-20(14-21)30-26(34)19-8-5-7-17(2)13-19/h5-10,13-14,24H,4,11-12,16H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: LADVNWJARUVYHJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?

The IUPAC name of N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide (CID 18911436) is N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide.

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-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?

The canonical SMILES for N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is CCC(Sc1cccc(NC(=O)c2cccc(C)c2)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2.

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-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?

The InChIKey is LADVNWJARUVYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-4-24(27(35)31-28-23(15-29)22-11-12-32(18(3)33)16-25(22)37-28)36-21-10-6-9-20(14-21)30-26(34)19-8-5-7-17(2)13-19/h5-10,13-14,24H,4,11-12,16H2,1-3H3,(H,30,34)(H,31,35).

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-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide?

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 532.69 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).