N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C36H31N3O4S — CID 22188335

About N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188335) has the molecular formula C36H31N3O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22188335
• Molecular Formula: C36H31N3O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.20
• IUPAC Name: N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C36H31N3O4S/c1-24(34(40)38-29-15-9-16-30(23-29)43-2)44-31-20-18-28(19-21-31)37-36(42)33(39-35(41)26-11-4-3-5-12-26)22-27-14-8-13-25-10-6-7-17-32(25)27/h3-24H,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b33-22-
• InChIKey: GTQKQGWFAPPJIB-NVMPUMLXSA-N
• XLogP: 7.38
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	7.38
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-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 22188335) is N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc4ccccc34)NC(=O)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GTQKQGWFAPPJIB-NVMPUMLXSA-N. The full InChI is InChI=1S/C36H31N3O4S/c1-24(34(40)38-29-15-9-16-30(23-29)43-2)44-31-20-18-28(19-21-31)37-36(42)33(39-35(41)26-11-4-3-5-12-26)22-27-14-8-13-25-10-6-7-17-32(25)27/h3-24H,1-2H3,(H,37,42)(H,38,40)(H,39,41)/b33-22-.

What are the key properties of N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 601.73 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).