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

C20H17ClN2O5S — CID 4657021

IUPACbutyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2ccccc12
InChIInChI=1S/C20H17ClN2O5S/c1-2-3-10-28-20(25)17-13-6-4-5-7-16(13)29-19(17)22-18(24)14-11-12(23(26)27)8-9-15(14)21/h4-9,11H,2-3,10H2,1H3,(H,22,24)
InChIKeySDEBRKLNJLCQQY-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.67
Rot. Bonds7

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

butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate (PubChem CID 4657021) has the molecular formula C20H17ClN2O5S and a molecular weight of 432.89 g/mol. Its IUPAC name is butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
PubChem CID4657021
Molecular FormulaC20H17ClN2O5S
Molecular Weight432.89 g/mol
Exact Mass432.05
IUPAC Namebutyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2ccccc12
InChIInChI=1S/C20H17ClN2O5S/c1-2-3-10-28-20(25)17-13-6-4-5-7-16(13)29-19(17)22-18(24)14-11-12(23(26)27)8-9-15(14)21/h4-9,11H,2-3,10H2,1H3,(H,22,24)
InChIKeySDEBRKLNJLCQQY-UHFFFAOYSA-N
XLogP5.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-[(2-phenylquinoline-4-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4591939
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
ethyl 2-[(2-chloro-5-nitrobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1222417
butyl 2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]-1-benzothiophene-3-carboxylate
CID 4298118
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
2-chloro-N-(2-hexoxyphenyl)-5-nitrobenzamide
CID 130176588

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate (CID 4657021) is butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2ccccc12.
What is the InChIKey of butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate?
The InChIKey is SDEBRKLNJLCQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S/c1-2-3-10-28-20(25)17-13-6-4-5-7-16(13)29-19(17)22-18(24)14-11-12(23(26)27)8-9-15(14)21/h4-9,11H,2-3,10H2,1H3,(H,22,24).
What are the key properties of butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate?
butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate has a molecular weight of 432.89 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-chloro-5-nitrobenzoyl)amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4657021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).