N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

C36H30ClN3O4S — CID 99665798

About N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide

N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (PubChem CID 99665798) has the molecular formula C36H30ClN3O4S and a molecular weight of 636.17 g/mol. Its IUPAC name is N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• PubChem CID: 99665798
• Molecular Formula: C36H30ClN3O4S
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.16
• IUPAC Name: N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C36H30ClN3O4S/c1-23-13-14-27(37)21-31(23)39-34(41)24(2)45-30-18-15-28(16-19-30)38-36(43)32(40-35(42)26-11-7-4-8-12-26)22-29-17-20-33(44-29)25-9-5-3-6-10-25/h3-22,24H,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b32-22+/t24-/m0/s1
• InChIKey: PAZYXEXATIADMF-IIBFBETFSA-N
• XLogP: 8.44
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	8.44
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-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide (CID 99665798) is N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(NC(=O)/C(=C\c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

The InChIKey is PAZYXEXATIADMF-IIBFBETFSA-N. The full InChI is InChI=1S/C36H30ClN3O4S/c1-23-13-14-27(37)21-31(23)39-34(41)24(2)45-30-18-15-28(16-19-30)38-36(43)32(40-35(42)26-11-7-4-8-12-26)22-29-17-20-33(44-29)25-9-5-3-6-10-25/h3-22,24H,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b32-22+/t24-/m0/s1.

What are the key properties of N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide has a molecular weight of 636.17 g/mol, XLogP of 8.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(5-phenylfuran-2-yl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 99665798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).