N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C40H29Cl2N3O3S — CID 21384930

About N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384930) has the molecular formula C40H29Cl2N3O3S and a molecular weight of 702.66 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21384930
• Molecular Formula: C40H29Cl2N3O3S
• Molecular Weight: 702.66 g/mol
• Exact Mass: 701.13
• IUPAC Name: N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C40H29Cl2N3O3S/c41-34-17-9-16-30(36(34)42)25-35(45-38(46)28-13-5-2-6-14-28)39(47)43-31-20-22-33(23-21-31)49-37(27-11-3-1-4-12-27)40(48)44-32-19-18-26-10-7-8-15-29(26)24-32/h1-25,37H,(H,43,47)(H,44,48)(H,45,46)/b35-25-
• InChIKey: OFBVYCBSFBHPAM-CKWSZQMZSA-N
• XLogP: 10.03
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	10.03
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-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21384930) is N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

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

The InChIKey is OFBVYCBSFBHPAM-CKWSZQMZSA-N. The full InChI is InChI=1S/C40H29Cl2N3O3S/c41-34-17-9-16-30(36(34)42)25-35(45-38(46)28-13-5-2-6-14-28)39(47)43-31-20-22-33(23-21-31)49-37(27-11-3-1-4-12-27)40(48)44-32-19-18-26-10-7-8-15-29(26)24-32/h1-25,37H,(H,43,47)(H,44,48)(H,45,46)/b35-25-.

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

N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 702.66 g/mol, XLogP of 10.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).