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

C15H17ClN2O3S — CID 904172

IUPAC3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)N(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)C
InChIInChI=1S/C15H17ClN2O3S/c1-8(2)17(9(3)4)15(19)14-13(16)11-6-5-10(18(20)21)7-12(11)22-14/h5-9H,1-4H3
InChIKeyWSYWTUBOWGOMKG-UHFFFAOYSA-N
MW340.83 g/mol
LogP4.72
Rot. Bonds4

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

3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 904172) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID904172
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCC(C)N(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)C
InChIInChI=1S/C15H17ClN2O3S/c1-8(2)17(9(3)4)15(19)14-13(16)11-6-5-10(18(20)21)7-12(11)22-14/h5-9H,1-4H3
InChIKeyWSYWTUBOWGOMKG-UHFFFAOYSA-N
XLogP4.72
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 3-chloro-6-nitro-N,N-di(propan-2-yl)-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

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
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,N-diethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 1479969
3-chloro-N-[3-(4-morpholinyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
CID 2225472
3-chloro-6-nitro-N-(1,2,2-trimethylpropyl)-1-benzothiophene-2-carboxamide
CID 2971539
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2796766
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
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-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide (CID 904172) is 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide is CC(C)N(C(=O)c1sc2cc([N+](=O)[O-])ccc2c1Cl)C(C)C.
What is the InChIKey of 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is WSYWTUBOWGOMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-8(2)17(9(3)4)15(19)14-13(16)11-6-5-10(18(20)21)7-12(11)22-14/h5-9H,1-4H3.
What are the key properties of 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide?
3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 340.83 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitro-N,N-di(propan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 904172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).