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

C38H32N4O2S2 — CID 18909205

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

(E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (PubChem CID 18909205) has the molecular formula C38H32N4O2S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• PubChem CID: 18909205
• Molecular Formula: C38H32N4O2S2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.20
• IUPAC Name: (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
• SMILES: N#Cc1c(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C38H32N4O2S2/c39-24-33-32-21-22-42(25-28-13-6-2-7-14-28)26-34(32)46-38(33)41-37(44)36(29-15-8-3-9-16-29)45-31-18-10-17-30(23-31)40-35(43)20-19-27-11-4-1-5-12-27/h1-20,23,36H,21-22,25-26H2,(H,40,43)(H,41,44)/b20-19+
• InChIKey: HRJOZQSDMWKPOD-FMQUCBEESA-N
• XLogP: 8.30
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide (CID 18909205) is (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is N#Cc1c(NC(=O)C(Sc2cccc(NC(=O)/C=C/c3ccccc3)c2)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

The InChIKey is HRJOZQSDMWKPOD-FMQUCBEESA-N. The full InChI is InChI=1S/C38H32N4O2S2/c39-24-33-32-21-22-42(25-28-13-6-2-7-14-28)26-34(32)46-38(33)41-37(44)36(29-15-8-3-9-16-29)45-31-18-10-17-30(23-31)40-35(43)20-19-27-11-4-1-5-12-27/h1-20,23,36H,21-22,25-26H2,(H,40,43)(H,41,44)/b20-19+.

What are the key properties of (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide?

(E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide has a molecular weight of 640.83 g/mol, XLogP of 8.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 18909205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).