2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide

C20H19N3O3S — CID 26177315

IUPAC2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2C1=O
InChIInChI=1S/C20H19N3O3S/c1-4-5-8-23-19(25)14-7-6-13(9-15(14)20(23)26)17(24)22-18-16(10-21)11(2)12(3)27-18/h6-7,9H,4-5,8H2,1-3H3,(H,22,24)
InChIKeyBESPWCMPVUUQGJ-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.89
Rot. Bonds5

About 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 26177315) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID26177315
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2C1=O
InChIInChI=1S/C20H19N3O3S/c1-4-5-8-23-19(25)14-7-6-13(9-15(14)20(23)26)17(24)22-18-16(10-21)11(2)12(3)27-18/h6-7,9H,4-5,8H2,1-3H3,(H,22,24)
InChIKeyBESPWCMPVUUQGJ-UHFFFAOYSA-N
XLogP3.89
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide
CID 903093
N-[3-Cyano-4-methyl-5-(pyrrolidine-1-carbonyl)-thiophen-2-yl]-benzamide
CID 829077
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 5127969
1-Naphthalenecarboxamide, N-[3-cyano-7-(cyclopropylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-b]pyridin-2-yl]-
CID 16664858
2-(benzylamino)-6-(4-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 118735969
2-(benzylamino)-6-(3-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 118735970
4-Cyano-3-methyl-5-phenylacetylamino-thiophene-2-carboxylic acid diethylamide
CID 1130825
N-[3-Cyano-4-methyl-5-(pyrrolidine-1-carbonyl)-thiophen-2-yl]-3-methyl-benzamide
CID 1130887
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2900536
6-Acetyl-2-(3,4-dimethylbenzamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide
CID 5066142
N-(6-acetyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 7596958
4-cyano-N,N,3-trimethyl-5-[(4-methylbenzoyl)amino]-2-thiophenecarboxamide
CID 841069

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide (CID 26177315) is 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2C1=O.
What is the InChIKey of 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is BESPWCMPVUUQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-4-5-8-23-19(25)14-7-6-13(9-15(14)20(23)26)17(24)22-18-16(10-21)11(2)12(3)27-18/h6-7,9H,4-5,8H2,1-3H3,(H,22,24).
What are the key properties of 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 26177315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).