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

C31H25N5O5S2 — CID 18910677

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

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 18910677) has the molecular formula C31H25N5O5S2 and a molecular weight of 611.71 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-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• PubChem CID: 18910677
• Molecular Formula: C31H25N5O5S2
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.13
• IUPAC Name: N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
• SMILES: CC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C31H25N5O5S2/c1-19(37)35-14-13-25-26(17-32)31(43-27(25)18-35)34-30(39)28(20-7-3-2-4-8-20)42-24-12-6-10-22(16-24)33-29(38)21-9-5-11-23(15-21)36(40)41/h2-12,15-16,28H,13-14,18H2,1H3,(H,33,38)(H,34,39)
• InChIKey: JLEVBZJPKFMWFZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 145.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	6.16
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-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide (CID 18910677) is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide.

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-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The canonical SMILES for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is CC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4cccc([N+](=O)[O-])c4)c3)c3ccccc3)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-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

The InChIKey is JLEVBZJPKFMWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5S2/c1-19(37)35-14-13-25-26(17-32)31(43-27(25)18-35)34-30(39)28(20-7-3-2-4-8-20)42-24-12-6-10-22(16-24)33-29(38)21-9-5-11-23(15-21)36(40)41/h2-12,15-16,28H,13-14,18H2,1H3,(H,33,38)(H,34,39).

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-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide?

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 611.71 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 18910677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).