butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate

C21H20ClNO4S — CID 4102103

IUPACbutyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc2ccccc12
InChIInChI=1S/C21H20ClNO4S/c1-3-4-11-27-21(25)18-14-7-5-6-8-17(14)28-20(18)23-19(24)15-12-13(22)9-10-16(15)26-2/h5-10,12H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyHQGOQWZKEGKJHA-UHFFFAOYSA-N
MW417.91 g/mol
LogP5.77
Rot. Bonds7

About butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate

butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 4102103) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID4102103
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Namebutyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc2ccccc12
InChIInChI=1S/C21H20ClNO4S/c1-3-4-11-27-21(25)18-14-7-5-6-8-17(14)28-20(18)23-19(24)15-12-13(22)9-10-16(15)26-2/h5-10,12H,3-4,11H2,1-2H3,(H,23,24)
InChIKeyHQGOQWZKEGKJHA-UHFFFAOYSA-N
XLogP5.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 3363175
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4657021
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-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
CID 4298118
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-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate (CID 4102103) is butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc2ccccc12.
What is the InChIKey of butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is HQGOQWZKEGKJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-3-4-11-27-21(25)18-14-7-5-6-8-17(14)28-20(18)23-19(24)15-12-13(22)9-10-16(15)26-2/h5-10,12H,3-4,11H2,1-2H3,(H,23,24).
What are the key properties of butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate?
butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 417.91 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4102103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).