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

C12H12N2O3S — CID 2765915

IUPAC5-nitro-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-5-13-12(15)11-7-8-6-9(14(16)17)3-4-10(8)18-11/h3-4,6-7H,2,5H2,1H3,(H,13,15)
InChIKeyQFTLOQFOQDDHNP-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.95
Rot. Bonds4

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

5-nitro-N-propyl-1-benzothiophene-2-carboxamide (PubChem CID 2765915) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-nitro-N-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-propyl-1-benzothiophene-2-carboxamide
PubChem CID2765915
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-nitro-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H12N2O3S/c1-2-5-13-12(15)11-7-8-6-9(14(16)17)3-4-10(8)18-11/h3-4,6-7H,2,5H2,1H3,(H,13,15)
InChIKeyQFTLOQFOQDDHNP-UHFFFAOYSA-N
XLogP2.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.95
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'}

Analyze 5-nitro-N-propyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 2928882
Morpholine, 4-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-
CID 3523252
3,4-Dihydro-9-azido-[1]benzothieno[2,3-f]-1,4-thiazepin-5(2H)-one
CID 53321415
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960
N,N-dimethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489061
Piperidine, 1-[(5-nitrobenzo[b]thien-2-yl)carbonyl]-
CID 3529867
N-hydroxy-5-(2-phenylacetamido)benzo[b]thiophene-2-carboxamide
CID 11267357
5-Benzoylamino-benzo[b]thiophene-2-carboxylic acid hydroxyamide
CID 11461110
N,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1479969
N-isopropyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1489065
N-[2-(4-nitrophenyl)propyl]-2-thiophenecarboxamide
CID 2957748

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-propyl-1-benzothiophene-2-carboxamide (CID 2765915) is 5-nitro-N-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-propyl-1-benzothiophene-2-carboxamide is CCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 5-nitro-N-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is QFTLOQFOQDDHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-5-13-12(15)11-7-8-6-9(14(16)17)3-4-10(8)18-11/h3-4,6-7H,2,5H2,1H3,(H,13,15).
What are the key properties of 5-nitro-N-propyl-1-benzothiophene-2-carboxamide?
5-nitro-N-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 264.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2765915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).