(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

C14H13ClN2O2S2 — CID 82863103

IUPAC(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(Nc2ccc([N+](=O)[O-])c(Cl)c2)c2ccsc2S1
InChIInChI=1S/C14H13ClN2O2S2/c1-8-6-12(10-4-5-20-14(10)21-8)16-9-2-3-13(17(18)19)11(15)7-9/h2-5,7-8,12,16H,6H2,1H3/t8-,12?/m0/s1
InChIKeyXZYFMOAOIORZFC-KBPLZSHQSA-N
MW340.86 g/mol
LogP5.35
Rot. Bonds3

About (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine

(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (PubChem CID 82863103) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.

Molecular Properties

Compound Name(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
PubChem CID82863103
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
SMILESC[C@H]1CC(Nc2ccc([N+](=O)[O-])c(Cl)c2)c2ccsc2S1
InChIInChI=1S/C14H13ClN2O2S2/c1-8-6-12(10-4-5-20-14(10)21-8)16-9-2-3-13(17(18)19)11(15)7-9/h2-5,7-8,12,16H,6H2,1H3/t8-,12?/m0/s1
InChIKeyXZYFMOAOIORZFC-KBPLZSHQSA-N
XLogP5.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The IUPAC name of (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine (CID 82863103) is (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine.
What is the SMILES notation for (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The canonical SMILES for (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is C[C@H]1CC(Nc2ccc([N+](=O)[O-])c(Cl)c2)c2ccsc2S1.
What is the InChIKey of (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
The InChIKey is XZYFMOAOIORZFC-KBPLZSHQSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-8-6-12(10-4-5-20-14(10)21-8)16-9-2-3-13(17(18)19)11(15)7-9/h2-5,7-8,12,16H,6H2,1H3/t8-,12?/m0/s1.
What are the key properties of (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine?
(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine has a molecular weight of 340.86 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine is sourced from PubChem (CID 82863103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).