2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide

C28H21N3O4S — CID 55572780

IUPAC2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1sc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C28H21N3O4S/c1-16-22(18-10-6-3-7-11-18)23(24(29)32)26(36-16)30-25(33)19-12-13-20-21(14-19)28(35)31(27(20)34)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H2,29,32)(H,30,33)
InChIKeyMAMHZBFQEOXZHX-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.87
Rot. Bonds6

About 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55572780) has the molecular formula C28H21N3O4S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID55572780
Molecular FormulaC28H21N3O4S
Molecular Weight495.56 g/mol
Exact Mass495.13
IUPAC Name2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1sc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C28H21N3O4S/c1-16-22(18-10-6-3-7-11-18)23(24(29)32)26(36-16)30-25(33)19-12-13-20-21(14-19)28(35)31(27(20)34)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H2,29,32)(H,30,33)
InChIKeyMAMHZBFQEOXZHX-UHFFFAOYSA-N
XLogP4.87
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 36780097
5-methyl-2-[[4-[(2-oxopiperidin-1-yl)methyl]benzoyl]amino]-4-phenylthiophene-3-carboxamide
CID 154806999
5-methyl-4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 55571774
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55572668
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
2-benzyl-1,3-dioxo-N-(2,4,6-trimethyl-3-pyridinyl)isoindole-5-carboxamide
CID 78859866
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56564014
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9403087

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide (CID 55572780) is 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide is Cc1sc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is MAMHZBFQEOXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4S/c1-16-22(18-10-6-3-7-11-18)23(24(29)32)26(36-16)30-25(33)19-12-13-20-21(14-19)28(35)31(27(20)34)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H2,29,32)(H,30,33).
What are the key properties of 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55572780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).