N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

C41H31ClN4O3S — CID 19714981

About N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19714981) has the molecular formula C41H31ClN4O3S and a molecular weight of 695.24 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19714981
• Molecular Formula: C41H31ClN4O3S
• Molecular Weight: 695.24 g/mol
• Exact Mass: 694.18
• IUPAC Name: N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C41H31ClN4O3S/c42-33-20-25-37(43-27-33)46-41(49)38(31-12-6-2-7-13-31)50-35-23-21-34(22-24-35)44-40(48)36(45-39(47)32-14-8-3-9-15-32)26-28-16-18-30(19-17-28)29-10-4-1-5-11-29/h1-27,38H,(H,44,48)(H,45,47)(H,43,46,49)/b36-26-
• InChIKey: SSMXSJOISCDDTB-QYVLQNAGSA-N
• XLogP: 9.28
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.24
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide (CID 19714981) is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)cc1)/C(=C/c1ccc(-c2ccccc2)cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is SSMXSJOISCDDTB-QYVLQNAGSA-N. The full InChI is InChI=1S/C41H31ClN4O3S/c42-33-20-25-37(43-27-33)46-41(49)38(31-12-6-2-7-13-31)50-35-23-21-34(22-24-35)44-40(48)36(45-39(47)32-14-8-3-9-15-32)26-28-16-18-30(19-17-28)29-10-4-1-5-11-29/h1-27,38H,(H,44,48)(H,45,47)(H,43,46,49)/b36-26-.

What are the key properties of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 695.24 g/mol, XLogP of 9.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).