5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid

C14H17NO4S2 — CID 45108320

IUPAC5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1C=C2CNCCC2S1
InChIInChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h3,6,8H,1-2,4H2;2-5H,1H3,(H,8,9,10)
InChIKeyFQNGDMMHUSPFOL-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.79
Rot. Bonds1

About 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid

5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid (PubChem CID 45108320) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid
PubChem CID45108320
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1C=C2CNCCC2S1
InChIInChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h3,6,8H,1-2,4H2;2-5H,1H3,(H,8,9,10)
InChIKeyFQNGDMMHUSPFOL-UHFFFAOYSA-N
XLogP1.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

4-(4-Methylbenzenesulfonyl)piperidine hydrochloride
CID 2761094
4-(4-Methylbenzenesulfonyl)piperidine
CID 2761095
4-Fluoro-4-[2-[3-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidine
CID 174520335
4-methylbenzenesulfonic acid;S-[2-(2-sulfanylpropylamino)ethyl] ethanethioate
CID 284026
4-methylbenzenesulfonic acid;S-[2-[(2-methyl-2-sulfanylpropyl)amino]ethyl] ethanethioate
CID 285215
3-(4-Methylphenyl)sulfonylpiperidine
CID 13607986
2-[4-[2-(3-Piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid
CID 20656514
4-[(4-Methylphenyl)sulfonylmethyl]piperidine
CID 24264142
4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-2(3H)-one 4-methylbenzenesulfonate
CID 46899502
4-[2-(4-Methylphenyl)sulfonylethyl]piperidine
CID 57152094
4-[3-(4-Methylphenyl)sulfonylpropyl]piperidine
CID 57207828
4-[(4-Methylsulfonylphenyl)methylsulfonylmethyl]piperidine
CID 58694773

Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid (CID 45108320) is 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C1C=C2CNCCC2S1.
What is the InChIKey of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid?
The InChIKey is FQNGDMMHUSPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS.C7H8O3S/c9-7-3-5-4-8-2-1-6(5)10-7;1-6-2-4-7(5-3-6)11(8,9)10/h3,6,8H,1-2,4H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid?
5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 327.43 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-4H-thieno[3,2-c]pyridin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 45108320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).