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

C42H35N3O5S — CID 21385560

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

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385560) has the molecular formula C42H35N3O5S and a molecular weight of 693.83 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-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-dimethoxyphenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385560
• Molecular Formula: C42H35N3O5S
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.23
• IUPAC Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)cc2)c1OC
• InChI: InChI=1S/C42H35N3O5S/c1-49-37-19-11-18-32(38(37)50-2)27-36(45-40(46)30-15-7-4-8-16-30)41(47)43-33-22-24-35(25-23-33)51-39(29-13-5-3-6-14-29)42(48)44-34-21-20-28-12-9-10-17-31(28)26-34/h3-27,39H,1-2H3,(H,43,47)(H,44,48)(H,45,46)/b36-27-
• InChIKey: XVIKSJWFJMUHSB-RLANJUCJSA-N
• XLogP: 8.74
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	8.74
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)-1-(2,3-dimethoxyphenyl)-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-dimethoxyphenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21385560) is N-[(Z)-1-(2,3-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc4ccccc4c3)c3ccccc3)cc2)c1OC.

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

The InChIKey is XVIKSJWFJMUHSB-RLANJUCJSA-N. The full InChI is InChI=1S/C42H35N3O5S/c1-49-37-19-11-18-32(38(37)50-2)27-36(45-40(46)30-15-7-4-8-16-30)41(47)43-33-22-24-35(25-23-33)51-39(29-13-5-3-6-14-29)42(48)44-34-21-20-28-12-9-10-17-31(28)26-34/h3-27,39H,1-2H3,(H,43,47)(H,44,48)(H,45,46)/b36-27-.

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

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 693.83 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).