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

C37H31ClN4O4S — CID 19715342

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

N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19715342) has the molecular formula C37H31ClN4O4S and a molecular weight of 663.20 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19715342
• Molecular Formula: C37H31ClN4O4S
• Molecular Weight: 663.20 g/mol
• Exact Mass: 662.18
• IUPAC Name: N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C37H31ClN4O4S/c1-25(35(43)42-34-21-14-29(38)23-39-34)47-32-19-15-30(16-20-32)40-37(45)33(41-36(44)28-10-6-3-7-11-28)22-26-12-17-31(18-13-26)46-24-27-8-4-2-5-9-27/h2-23,25H,24H2,1H3,(H,40,45)(H,41,44)(H,39,42,43)/b33-22-
• InChIKey: GPQOHXCFVLBTFM-NVMPUMLXSA-N
• XLogP: 7.84
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.20
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
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 N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19715342) is N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cn1.

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

The InChIKey is GPQOHXCFVLBTFM-NVMPUMLXSA-N. The full InChI is InChI=1S/C37H31ClN4O4S/c1-25(35(43)42-34-21-14-29(38)23-39-34)47-32-19-15-30(16-20-32)40-37(45)33(41-36(44)28-10-6-3-7-11-28)22-26-12-17-31(18-13-26)46-24-27-8-4-2-5-9-27/h2-23,25H,24H2,1H3,(H,40,45)(H,41,44)(H,39,42,43)/b33-22-.

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

N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 663.20 g/mol, XLogP of 7.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).