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

C35H28FN3O3S — CID 19310525

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

N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310525) has the molecular formula C35H28FN3O3S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19310525
• Molecular Formula: C35H28FN3O3S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.18
• IUPAC Name: N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C35H28FN3O3S/c1-23(33(40)37-30-19-16-25-8-5-6-11-27(25)21-30)43-31-13-7-12-29(22-31)38-35(42)32(20-24-14-17-28(36)18-15-24)39-34(41)26-9-3-2-4-10-26/h2-23H,1H3,(H,37,40)(H,38,42)(H,39,41)/b32-20-
• InChIKey: UFPQBUFVEFFRKU-RGXNXFOYSA-N
• XLogP: 7.51
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19310525) is N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is UFPQBUFVEFFRKU-RGXNXFOYSA-N. The full InChI is InChI=1S/C35H28FN3O3S/c1-23(33(40)37-30-19-16-25-8-5-6-11-27(25)21-30)43-31-13-7-12-29(22-31)38-35(42)32(20-24-14-17-28(36)18-15-24)39-34(41)26-9-3-2-4-10-26/h2-23H,1H3,(H,37,40)(H,38,42)(H,39,41)/b32-20-.

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

N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 589.69 g/mol, XLogP of 7.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-fluorophenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).