butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate

C21H21NO3S — CID 4102102

IUPACbutyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2ccccc12
InChIInChI=1S/C21H21NO3S/c1-3-4-13-25-21(24)18-16-7-5-6-8-17(16)26-20(18)22-19(23)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyVQGNCMQYZRXXGQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.42
Rot. Bonds6

About butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate

butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 4102102) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID4102102
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namebutyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2ccccc12
InChIInChI=1S/C21H21NO3S/c1-3-4-13-25-21(24)18-16-7-5-6-8-17(16)26-20(18)22-19(23)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyVQGNCMQYZRXXGQ-UHFFFAOYSA-N
XLogP5.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
CID 130239272
butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
CID 4298118
butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4657021
butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate
CID 4085440
butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 5055359

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate (CID 4102102) is butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2ccccc12.
What is the InChIKey of butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is VQGNCMQYZRXXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-3-4-13-25-21(24)18-16-7-5-6-8-17(16)26-20(18)22-19(23)15-11-9-14(2)10-12-15/h5-12H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate?
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4102102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).