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

C14H17NO4S2 — CID 46899502

IUPAC4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1CC2=C(CCNC2)S1
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/h8H,1-4H2;2-5H,1H3,(H,8,9,10)
InChIKeyMRUISMROPFGHOY-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.14
Rot. Bonds1

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

4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one (PubChem CID 46899502) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one
PubChem CID46899502
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1CC2=C(CCNC2)S1
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/h8H,1-4H2;2-5H,1H3,(H,8,9,10)
InChIKeyMRUISMROPFGHOY-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one?
The IUPAC name of 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one (CID 46899502) is 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one?
The canonical SMILES for 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one is Cc1ccc(S(=O)(=O)O)cc1.O=C1CC2=C(CCNC2)S1.
What is the InChIKey of 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one?
The InChIKey is MRUISMROPFGHOY-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/h8H,1-4H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one?
4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one has a molecular weight of 327.43 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4,5,6,7-tetrahydro-3H-thieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 46899502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).