N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

C31H27N3O4S — CID 83277434

IUPACN-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)c(C)c4)C(=O)N(Cc4ccco4)C3=O)cc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-19-6-9-22(10-7-19)29(35)33-23-12-14-26(15-13-23)39-28-27(32-24-11-8-20(2)21(3)17-24)30(36)34(31(28)37)18-25-5-4-16-38-25/h4-17,32H,18H2,1-3H3,(H,33,35)
InChIKeySVMRMAJFWJFBAB-UHFFFAOYSA-N
MW537.64 g/mol
LogP6.44
Rot. Bonds8

About N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide

N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 83277434) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID83277434
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC NameN-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)c(C)c4)C(=O)N(Cc4ccco4)C3=O)cc2)cc1
InChIInChI=1S/C31H27N3O4S/c1-19-6-9-22(10-7-19)29(35)33-23-12-14-26(15-13-23)39-28-27(32-24-11-8-20(2)21(3)17-24)30(36)34(31(28)37)18-25-5-4-16-38-25/h4-17,32H,18H2,1-3H3,(H,33,35)
InChIKeySVMRMAJFWJFBAB-UHFFFAOYSA-N
XLogP6.44
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide (CID 83277434) is N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(C)c(C)c4)C(=O)N(Cc4ccco4)C3=O)cc2)cc1.
What is the InChIKey of N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is SVMRMAJFWJFBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-19-6-9-22(10-7-19)29(35)33-23-12-14-26(15-13-23)39-28-27(32-24-11-8-20(2)21(3)17-24)30(36)34(31(28)37)18-25-5-4-16-38-25/h4-17,32H,18H2,1-3H3,(H,33,35).
What are the key properties of N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide?
N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 537.64 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 83277434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).