butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate

C17H21NO3S — CID 4085031

IUPACbutyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C(C)C)sc2ccccc12
InChIInChI=1S/C17H21NO3S/c1-4-5-10-21-17(20)14-12-8-6-7-9-13(12)22-16(14)18-15(19)11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyIFJVFCSWHPQSEE-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.45
Rot. Bonds6

About butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate

butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate (PubChem CID 4085031) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
PubChem CID4085031
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Namebutyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C(C)C)sc2ccccc12
InChIInChI=1S/C17H21NO3S/c1-4-5-10-21-17(20)14-12-8-6-7-9-13(12)22-16(14)18-15(19)11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyIFJVFCSWHPQSEE-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
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-[(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
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 5083814
butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6006047
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate (CID 4085031) is butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)C(C)C)sc2ccccc12.
What is the InChIKey of butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate?
The InChIKey is IFJVFCSWHPQSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-5-10-21-17(20)14-12-8-6-7-9-13(12)22-16(14)18-15(19)11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate?
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4085031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).