N-butyl-5-nitro-1-benzothiophene-2-carboxamide

C13H14N2O3S — CID 36710852

IUPACN-butyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H14N2O3S/c1-2-3-6-14-13(16)12-8-9-7-10(15(17)18)4-5-11(9)19-12/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)
InChIKeyMASJADIGXUDYPR-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.34
Rot. Bonds5

About N-butyl-5-nitro-1-benzothiophene-2-carboxamide

N-butyl-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 36710852) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-butyl-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID36710852
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-butyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C13H14N2O3S/c1-2-3-6-14-13(16)12-8-9-7-10(15(17)18)4-5-11(9)19-12/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)
InChIKeyMASJADIGXUDYPR-UHFFFAOYSA-N
XLogP3.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
N-[2-(4-fluorophenyl)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 9402533
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
5-nitro-N-(2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119446251
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514
5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9456895
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 167775273
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 30827243
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-butyl-5-nitro-1-benzothiophene-2-carboxamide (CID 36710852) is N-butyl-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-butyl-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-butyl-5-nitro-1-benzothiophene-2-carboxamide is CCCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-butyl-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is MASJADIGXUDYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-3-6-14-13(16)12-8-9-7-10(15(17)18)4-5-11(9)19-12/h4-5,7-8H,2-3,6H2,1H3,(H,14,16).
What are the key properties of N-butyl-5-nitro-1-benzothiophene-2-carboxamide?
N-butyl-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 278.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 36710852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).