3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide

C15H17ClN2O3S — CID 2971539

IUPAC3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C
InChIInChI=1S/C15H17ClN2O3S/c1-8(15(2,3)4)17-14(19)13-12(16)10-6-5-9(18(20)21)7-11(10)22-13/h5-8H,1-4H3,(H,17,19)
InChIKeyJWUACHIPJWCTHH-UHFFFAOYSA-N
MW340.83 g/mol
LogP4.63
Rot. Bonds3

About 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 2971539) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID2971539
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C
InChIInChI=1S/C15H17ClN2O3S/c1-8(15(2,3)4)17-14(19)13-12(16)10-6-5-9(18(20)21)7-11(10)22-13/h5-8H,1-4H3,(H,17,19)
InChIKeyJWUACHIPJWCTHH-UHFFFAOYSA-N
XLogP4.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-propyl-1-benzothiophene-2-carboxamide
CID 2765915
4-({3-Chloro-6-nitro-1-benzothien-2-yl}carbonyl)morpholine
CID 691338
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
3-chloro-6-nitro-N,N-diisopropyl-1-benzothiophene-2-carboxamide
CID 904172
1-[(3-Chloro-6-nitro-1-benzothien-2-yl)carbonyl]piperidine
CID 2053883
1-({3-Chloro-6-nitro-1-benzothien-2-yl}carbonyl)-3-methylpiperidine
CID 2867623
N-isopropyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489065
3-chloro-N-[3-(4-morpholinyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
CID 2225472
3-chloro-N-(4-methyl-3-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 675923
3-Chloro-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607017
3-chloro-N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-6-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 60153848
3-Chloro-6-nitro-1-benzothiophene-2-carboxamide
CID 874677

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide (CID 2971539) is 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is JWUACHIPJWCTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-8(15(2,3)4)17-14(19)13-12(16)10-6-5-9(18(20)21)7-11(10)22-13/h5-8H,1-4H3,(H,17,19).
What are the key properties of 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 340.83 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3-dimethylbutan-2-yl)-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2971539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).