N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C45H37N5O3S2 — CID 19053367

About N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19053367) has the molecular formula C45H37N5O3S2 and a molecular weight of 759.96 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19053367
• Molecular Formula: C45H37N5O3S2
• Molecular Weight: 759.96 g/mol
• Exact Mass: 759.23
• IUPAC Name: N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: N#Cc1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C45H37N5O3S2/c46-27-39-38-23-24-50(28-32-11-4-1-5-12-32)29-41(38)55-45(39)49-42(51)30-54-37-18-10-17-36(26-37)47-44(53)40(48-43(52)35-15-8-3-9-16-35)25-31-19-21-34(22-20-31)33-13-6-2-7-14-33/h1-22,25-26H,23-24,28-30H2,(H,47,53)(H,48,52)(H,49,51)/b40-25+
• InChIKey: VGBISOLMQUICPX-MYBYBSHWSA-N
• XLogP: 8.99
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.96
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19053367) is N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is N#Cc1c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)NC(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is VGBISOLMQUICPX-MYBYBSHWSA-N. The full InChI is InChI=1S/C45H37N5O3S2/c46-27-39-38-23-24-50(28-32-11-4-1-5-12-32)29-41(38)55-45(39)49-42(51)30-54-37-18-10-17-36(26-37)47-44(53)40(48-43(52)35-15-8-3-9-16-35)25-31-19-21-34(22-20-31)33-13-6-2-7-14-33/h1-22,25-26H,23-24,28-30H2,(H,47,53)(H,48,52)(H,49,51)/b40-25+.

What are the key properties of N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 759.96 g/mol, XLogP of 8.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19053367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).