2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide

C13H13N3O4S2 — CID 26040101

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2sccc2C1
InChIInChI=1S/C13H13N3O4S2/c14-22(19,20)13-7-10(16(17)18)1-2-11(13)15-5-3-12-9(8-15)4-6-21-12/h1-2,4,6-7H,3,5,8H2,(H2,14,19,20)
InChIKeyXDZCXDWHIOLZQZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.87
Rot. Bonds3

About 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide (PubChem CID 26040101) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
PubChem CID26040101
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2sccc2C1
InChIInChI=1S/C13H13N3O4S2/c14-22(19,20)13-7-10(16(17)18)1-2-11(13)15-5-3-12-9(8-15)4-6-21-12/h1-2,4,6-7H,3,5,8H2,(H2,14,19,20)
InChIKeyXDZCXDWHIOLZQZ-UHFFFAOYSA-N
XLogP1.87
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide 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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28964338
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
5-nitro-2-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413237
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
4-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 115468438
5-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 113238331
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-methylbenzonitrile
CID 114016751
2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide
CID 133357624
2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzenesulfonamide
CID 133347045

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide (CID 26040101) is 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2sccc2C1.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide?
The InChIKey is XDZCXDWHIOLZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c14-22(19,20)13-7-10(16(17)18)1-2-11(13)15-5-3-12-9(8-15)4-6-21-12/h1-2,4,6-7H,3,5,8H2,(H2,14,19,20).
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide?
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide has a molecular weight of 339.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 26040101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).