(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

C17H17NO2S — CID 26415902

IUPAC(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1C[C@@H](c2ccc(O)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H17NO2S/c19-11-7-5-10(6-8-11)13-9-15(20)18-17-16(13)12-3-1-2-4-14(12)21-17/h5-8,13,19H,1-4,9H2,(H,18,20)/t13-/m0/s1
InChIKeyDUXPKSBEKAWFLQ-ZDUSSCGKSA-N
MW299.39 g/mol
LogP3.81
Rot. Bonds1

About (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 26415902) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID26415902
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1C[C@@H](c2ccc(O)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H17NO2S/c19-11-7-5-10(6-8-11)13-9-15(20)18-17-16(13)12-3-1-2-4-14(12)21-17/h5-8,13,19H,1-4,9H2,(H,18,20)/t13-/m0/s1
InChIKeyDUXPKSBEKAWFLQ-ZDUSSCGKSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one with MolForge

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Related Compounds

4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 16766706
(4R)-4-pyridin-4-yl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26416268
4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 16766746
(4S,7R)-7-tert-butyl-4-(3-hydroxy-4-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26433526
(4S,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26416213
(4R)-4-(4-hydroxyphenyl)-7,8-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 7248893
(7R)-7-(4-hydroxyphenyl)-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715912
2-(4-hydroxyphenyl)cyclohexan-1-one
CID 14548752
(4R)-4-(4-hydroxyphenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878851
(4R)-4-(4-hydroxyphenyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135850580
(4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920125
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135653312

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 26415902) is (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is O=C1C[C@@H](c2ccc(O)cc2)c2c(sc3c2CCCC3)N1.
What is the InChIKey of (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is DUXPKSBEKAWFLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-11-7-5-10(6-8-11)13-9-15(20)18-17-16(13)12-3-1-2-4-14(12)21-17/h5-8,13,19H,1-4,9H2,(H,18,20)/t13-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
(4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 299.39 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 26415902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).