(4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

C13H12N2O2S — CID 7062069

IUPAC(4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1ccc([C@@H]2NCCc3sccc32)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)10-3-1-9(2-4-10)13-11-6-8-18-12(11)5-7-14-13/h1-4,6,8,13-14H,5,7H2/t13-/m0/s1
InChIKeyASFTWKZVZQBHNX-ZDUSSCGKSA-N
MW260.32 g/mol
LogP2.89
Rot. Bonds2

About (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

(4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine (PubChem CID 7062069) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine.

Molecular Properties

Compound Name(4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
PubChem CID7062069
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name(4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILESO=[N+]([O-])c1ccc([C@@H]2NCCc3sccc32)cc1
InChIInChI=1S/C13H12N2O2S/c16-15(17)10-3-1-9(2-4-10)13-11-6-8-18-12(11)5-7-14-13/h1-4,6,8,13-14H,5,7H2/t13-/m0/s1
InChIKeyASFTWKZVZQBHNX-ZDUSSCGKSA-N
XLogP2.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.89
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 (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine 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

3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one
CID 616986
1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-6,7-diol
CID 135059885
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-nitrophenyl)methanone
CID 8948751
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
CID 5024622
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
CID 127045848
N-(2-fluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840387
2-(4-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 174707751
(1R)-1-(3-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 7047650
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
N-(4-nitrophenyl)-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 25480406
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The IUPAC name of (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine (CID 7062069) is (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine.
What is the SMILES notation for (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The canonical SMILES for (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine is O=[N+]([O-])c1ccc([C@@H]2NCCc3sccc32)cc1.
What is the InChIKey of (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
The InChIKey is ASFTWKZVZQBHNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-15(17)10-3-1-9(2-4-10)13-11-6-8-18-12(11)5-7-14-13/h1-4,6,8,13-14H,5,7H2/t13-/m0/s1.
What are the key properties of (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine?
(4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine has a molecular weight of 260.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-nitrophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine is sourced from PubChem (CID 7062069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).