2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C30H24ClN3O6S — CID 91635623

About 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 91635623) has the molecular formula C30H24ClN3O6S and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• PubChem CID: 91635623
• Molecular Formula: C30H24ClN3O6S
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.11
• IUPAC Name: 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
• SMILES: COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccccc4Cl)c3)C(=O)N(Cc3ccco3)C2=O)c(OC)c1
• InChI: InChI=1S/C30H24ClN3O6S/c1-38-19-12-13-24(25(16-19)39-2)33-26-27(30(37)34(29(26)36)17-20-8-6-14-40-20)41-21-9-5-7-18(15-21)32-28(35)22-10-3-4-11-23(22)31/h3-16,33H,17H2,1-2H3,(H,32,35)
• InChIKey: CXBKVHNCRGOATN-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 91635623) is 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccccc4Cl)c3)C(=O)N(Cc3ccco3)C2=O)c(OC)c1.

What is the InChIKey of 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

The InChIKey is CXBKVHNCRGOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O6S/c1-38-19-12-13-24(25(16-19)39-2)33-26-27(30(37)34(29(26)36)17-20-8-6-14-40-20)41-21-9-5-7-18(15-21)32-28(35)22-10-3-4-11-23(22)31/h3-16,33H,17H2,1-2H3,(H,32,35).

What are the key properties of 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?

2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 590.06 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 91635623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).