butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate

C16H19NO3S — CID 130239272

IUPACbutyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(C)=O)sc2ccc(C)cc12
InChIInChI=1S/C16H19NO3S/c1-4-5-8-20-16(19)14-12-9-10(2)6-7-13(12)21-15(14)17-11(3)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyYDFAPKKVWASHSR-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.13
Rot. Bonds5

About butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate

butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate (PubChem CID 130239272) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
PubChem CID130239272
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namebutyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(C)=O)sc2ccc(C)cc12
InChIInChI=1S/C16H19NO3S/c1-4-5-8-20-16(19)14-12-9-10(2)6-7-13(12)21-15(14)17-11(3)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyYDFAPKKVWASHSR-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.13
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-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
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-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
CID 4298118
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 3363175

Frequently Asked Questions

What is the IUPAC name of butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate (CID 130239272) is butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(C)=O)sc2ccc(C)cc12.
What is the InChIKey of butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is YDFAPKKVWASHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-5-8-20-16(19)14-12-9-10(2)6-7-13(12)21-15(14)17-11(3)18/h6-7,9H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate?
butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 130239272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).