4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine

C14H14N2O3S2 — CID 175647305

IUPAC4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Nc1csc2[nH+]cccc12
InChIInChI=1S/C7H6N2S.C7H8O3S/c8-6-4-10-7-5(6)2-1-3-9-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,8H2;2-5H,1H3,(H,8,9,10)
InChIKeyNFCHBNNOIOCVGA-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.20
Rot. Bonds1

About 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine

4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine (PubChem CID 175647305) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine
PubChem CID175647305
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Nc1csc2[nH+]cccc12
InChIInChI=1S/C7H6N2S.C7H8O3S/c8-6-4-10-7-5(6)2-1-3-9-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,8H2;2-5H,1H3,(H,8,9,10)
InChIKeyNFCHBNNOIOCVGA-UHFFFAOYSA-N
XLogP2.20
TPSA97.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine 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

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
2-fluoro-3-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 87891553
4-methylbenzenesulfonate;quinolin-1-ium
CID 11702180
4-methylbenzenesulfonate;pyridin-1-ium-2-ol
CID 45157592
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
CID 139051981
2-(fluoromethyl)pyridin-1-ium;4-methylbenzenesulfonate
CID 18374251
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine?
The IUPAC name of 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine (CID 175647305) is 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine.
What is the SMILES notation for 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine?
The canonical SMILES for 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine is Cc1ccc(S(=O)(=O)[O-])cc1.Nc1csc2[nH+]cccc12.
What is the InChIKey of 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine?
The InChIKey is NFCHBNNOIOCVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2S.C7H8O3S/c8-6-4-10-7-5(6)2-1-3-9-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-4H,8H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine?
4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine has a molecular weight of 322.41 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;thieno[2,3-b]pyridin-7-ium-3-amine is sourced from PubChem (CID 175647305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).