4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

C17H15NO2S — CID 54697515

IUPAC4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=c1[nH]c2sc3c(c2c(O)c1-c1ccccc1)CCCC3
InChIInChI=1S/C17H15NO2S/c19-15-13(10-6-2-1-3-7-10)16(20)18-17-14(15)11-8-4-5-9-12(11)21-17/h1-3,6-7H,4-5,8-9H2,(H2,18,19,20)
InChIKeyKVZGXXRXJHLPLO-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.84
Rot. Bonds1

About 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 54697515) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID54697515
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=c1[nH]c2sc3c(c2c(O)c1-c1ccccc1)CCCC3
InChIInChI=1S/C17H15NO2S/c19-15-13(10-6-2-1-3-7-10)16(20)18-17-14(15)11-8-4-5-9-12(11)21-17/h1-3,6-7H,4-5,8-9H2,(H2,18,19,20)
InChIKeyKVZGXXRXJHLPLO-UHFFFAOYSA-N
XLogP3.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 54697515) is 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is O=c1[nH]c2sc3c(c2c(O)c1-c1ccccc1)CCCC3.
What is the InChIKey of 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is KVZGXXRXJHLPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-15-13(10-6-2-1-3-7-10)16(20)18-17-14(15)11-8-4-5-9-12(11)21-17/h1-3,6-7H,4-5,8-9H2,(H2,18,19,20).
What are the key properties of 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 297.38 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 54697515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).