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

C23H19NO3S — CID 54702859

IUPAC4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=c1[nH]c2sc3c(c2c(O)c1-c1cccc(Oc2ccccc2)c1)CCCC3
InChIInChI=1S/C23H19NO3S/c25-21-19(14-7-6-10-16(13-14)27-15-8-2-1-3-9-15)22(26)24-23-20(21)17-11-4-5-12-18(17)28-23/h1-3,6-10,13H,4-5,11-12H2,(H2,24,25,26)
InChIKeyNJXSJKRJWCTNFK-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.63
Rot. Bonds3

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

4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 54702859) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID54702859
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=c1[nH]c2sc3c(c2c(O)c1-c1cccc(Oc2ccccc2)c1)CCCC3
InChIInChI=1S/C23H19NO3S/c25-21-19(14-7-6-10-16(13-14)27-15-8-2-1-3-9-15)22(26)24-23-20(21)17-11-4-5-12-18(17)28-23/h1-3,6-10,13H,4-5,11-12H2,(H2,24,25,26)
InChIKeyNJXSJKRJWCTNFK-UHFFFAOYSA-N
XLogP5.63
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 54702859) is 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is O=c1[nH]c2sc3c(c2c(O)c1-c1cccc(Oc2ccccc2)c1)CCCC3.
What is the InChIKey of 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is NJXSJKRJWCTNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c25-21-19(14-7-6-10-16(13-14)27-15-8-2-1-3-9-15)22(26)24-23-20(21)17-11-4-5-12-18(17)28-23/h1-3,6-10,13H,4-5,11-12H2,(H2,24,25,26).
What are the key properties of 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 389.48 g/mol, XLogP of 5.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-phenoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 54702859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).