N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C34H28N2O7S — CID 19300384

About N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19300384) has the molecular formula C34H28N2O7S and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19300384
• Molecular Formula: C34H28N2O7S
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.16
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3cc4ccc(O)cc4oc3=O)c2)c1OC
• InChI: InChI=1S/C34H28N2O7S/c1-41-29-13-6-10-23(31(29)42-2)17-28(36-32(38)21-8-4-3-5-9-21)33(39)35-25-11-7-12-27(18-25)44-20-24-16-22-14-15-26(37)19-30(22)43-34(24)40/h3-19,37H,20H2,1-2H3,(H,35,39)(H,36,38)/b28-17+
• InChIKey: KPKIJSNWJKVTHV-OGLMXYFKSA-N
• XLogP: 6.22
• TPSA: 127.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19300384) is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3cc4ccc(O)cc4oc3=O)c2)c1OC.

What is the InChIKey of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KPKIJSNWJKVTHV-OGLMXYFKSA-N. The full InChI is InChI=1S/C34H28N2O7S/c1-41-29-13-6-10-23(31(29)42-2)17-28(36-32(38)21-8-4-3-5-9-21)33(39)35-25-11-7-12-27(18-25)44-20-24-16-22-14-15-26(37)19-30(22)43-34(24)40/h3-19,37H,20H2,1-2H3,(H,35,39)(H,36,38)/b28-17+.

What are the key properties of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 608.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).