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

C20H18ClNO3S — CID 5210854

IUPACbutyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C20H18ClNO3S/c1-2-3-12-25-20(24)17-14-9-5-7-11-16(14)26-19(17)22-18(23)13-8-4-6-10-15(13)21/h4-11H,2-3,12H2,1H3,(H,22,23)
InChIKeyURXJGTJPGIUYIV-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.76
Rot. Bonds6

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

butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 5210854) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID5210854
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Namebutyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C20H18ClNO3S/c1-2-3-12-25-20(24)17-14-9-5-7-11-16(14)26-19(17)22-18(23)13-8-4-6-10-15(13)21/h4-11H,2-3,12H2,1H3,(H,22,23)
InChIKeyURXJGTJPGIUYIV-UHFFFAOYSA-N
XLogP5.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.76
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-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
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-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4657021
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4098664
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate (CID 5210854) is butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2ccccc12.
What is the InChIKey of butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is URXJGTJPGIUYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-2-3-12-25-20(24)17-14-9-5-7-11-16(14)26-19(17)22-18(23)13-8-4-6-10-15(13)21/h4-11H,2-3,12H2,1H3,(H,22,23).
What are the key properties of butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 387.89 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5210854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).