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

C27H25N5O5S2 — CID 18910776

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]-4-nitrobenzamide

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 18910776) has the molecular formula C27H25N5O5S2 and a molecular weight of 563.66 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-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

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]-4-nitrobenzamide
• PubChem CID: 18910776
• Molecular Formula: C27H25N5O5S2
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.13
• 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]-4-nitrobenzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2
• InChI: InChI=1S/C27H25N5O5S2/c1-3-23(26(35)30-27-22(14-28)21-11-12-31(16(2)33)15-24(21)39-27)38-20-6-4-5-18(13-20)29-25(34)17-7-9-19(10-8-17)32(36)37/h4-10,13,23H,3,11-12,15H2,1-2H3,(H,29,34)(H,30,35)
• InChIKey: LBJCSYILESPMSP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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]-4-nitrobenzamide?

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]-4-nitrobenzamide (CID 18910776) 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]-4-nitrobenzamide.

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]-4-nitrobenzamide?

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]-4-nitrobenzamide is CCC(Sc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)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]-4-nitrobenzamide?

The InChIKey is LBJCSYILESPMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S2/c1-3-23(26(35)30-27-22(14-28)21-11-12-31(16(2)33)15-24(21)39-27)38-20-6-4-5-18(13-20)29-25(34)17-7-9-19(10-8-17)32(36)37/h4-10,13,23H,3,11-12,15H2,1-2H3,(H,29,34)(H,30,35).

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]-4-nitrobenzamide?

N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 563.66 g/mol, XLogP of 5.19, 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-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 18910776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).