3-chloro-6-nitro-1-benzothiophene-2-carboxamide

C9H5ClN2O3S — CID 874677

IUPAC3-chloro-6-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C9H5ClN2O3S/c10-7-5-2-1-4(12(14)15)3-6(5)16-8(7)9(11)13/h1-3H,(H2,11,13)
InChIKeyFXLBMSVAWBBRCX-UHFFFAOYSA-N
MW256.67 g/mol
LogP2.56
Rot. Bonds2

About 3-chloro-6-nitro-1-benzothiophene-2-carboxamide

3-chloro-6-nitro-1-benzothiophene-2-carboxamide (PubChem CID 874677) has the molecular formula C9H5ClN2O3S and a molecular weight of 256.67 g/mol. Its IUPAC name is 3-chloro-6-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-nitro-1-benzothiophene-2-carboxamide
PubChem CID874677
Molecular FormulaC9H5ClN2O3S
Molecular Weight256.67 g/mol
Exact Mass255.97
IUPAC Name3-chloro-6-nitro-1-benzothiophene-2-carboxamide
SMILESNC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C9H5ClN2O3S/c10-7-5-2-1-4(12(14)15)3-6(5)16-8(7)9(11)13/h1-3H,(H2,11,13)
InChIKeyFXLBMSVAWBBRCX-UHFFFAOYSA-N
XLogP2.56
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 52.56
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

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
3-chloro-6-nitro-N-(1,2,2-trimethylpropyl)-1-benzothiophene-2-carboxamide
CID 2971539
6-Nitrobenzothiophene-2-carbohydroxamic acid
CID 11736547
5-Nitrobenzothiophene-2-carbohydroxamic acid
CID 58969055
3-Chloro-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 607017
3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid
CID 739867
3-Chloro-6-nitro-1-benzothiophene-2-carbohydrazide
CID 3606993
3-chloro-6-nitro-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 1350163

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-nitro-1-benzothiophene-2-carboxamide (CID 874677) is 3-chloro-6-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-nitro-1-benzothiophene-2-carboxamide is NC(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-chloro-6-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is FXLBMSVAWBBRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O3S/c10-7-5-2-1-4(12(14)15)3-6(5)16-8(7)9(11)13/h1-3H,(H2,11,13).
What are the key properties of 3-chloro-6-nitro-1-benzothiophene-2-carboxamide?
3-chloro-6-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 256.67 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 874677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).