butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate

C20H17Cl2NO3S — CID 3379119

IUPACbutyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2ccccc12
InChIInChI=1S/C20H17Cl2NO3S/c1-2-3-11-26-20(25)16-12-7-4-5-10-15(12)27-19(16)23-18(24)17-13(21)8-6-9-14(17)22/h4-10H,2-3,11H2,1H3,(H,23,24)
InChIKeyJPMZWDNAPSKAQB-UHFFFAOYSA-N
MW422.33 g/mol
LogP6.42
Rot. Bonds6

About butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate

butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 3379119) has the molecular formula C20H17Cl2NO3S and a molecular weight of 422.33 g/mol. Its IUPAC name is butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID3379119
Molecular FormulaC20H17Cl2NO3S
Molecular Weight422.33 g/mol
Exact Mass421.03
IUPAC Namebutyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2ccccc12
InChIInChI=1S/C20H17Cl2NO3S/c1-2-3-11-26-20(25)16-12-7-4-5-10-15(12)27-19(16)23-18(24)17-13(21)8-6-9-14(17)22/h4-10H,2-3,11H2,1H3,(H,23,24)
InChIKeyJPMZWDNAPSKAQB-UHFFFAOYSA-N
XLogP6.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 56.42
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-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
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-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
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-[(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-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate (CID 3379119) is butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2ccccc12.
What is the InChIKey of butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is JPMZWDNAPSKAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S/c1-2-3-11-26-20(25)16-12-7-4-5-10-15(12)27-19(16)23-18(24)17-13(21)8-6-9-14(17)22/h4-10H,2-3,11H2,1H3,(H,23,24).
What are the key properties of butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate?
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 422.33 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3379119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).