4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid

C18H17NO3S — CID 42647449

IUPAC4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C18H17NO3S/c20-15-9-13(10-5-7-11(8-6-10)18(21)22)16-12-3-1-2-4-14(12)23-17(16)19-15/h5-8,13H,1-4,9H2,(H,19,20)(H,21,22)
InChIKeyYTZPSRRECXHMIO-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.80
Rot. Bonds2

About 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid

4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid (PubChem CID 42647449) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid
PubChem CID42647449
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid
SMILESO=C1CC(c2ccc(C(=O)O)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C18H17NO3S/c20-15-9-13(10-5-7-11(8-6-10)18(21)22)16-12-3-1-2-4-14(12)23-17(16)19-15/h5-8,13H,1-4,9H2,(H,19,20)(H,21,22)
InChIKeyYTZPSRRECXHMIO-UHFFFAOYSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid?
The IUPAC name of 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid (CID 42647449) is 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid.
What is the SMILES notation for 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid?
The canonical SMILES for 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid is O=C1CC(c2ccc(C(=O)O)cc2)c2c(sc3c2CCCC3)N1.
What is the InChIKey of 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid?
The InChIKey is YTZPSRRECXHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-15-9-13(10-5-7-11(8-6-10)18(21)22)16-12-3-1-2-4-14(12)23-17(16)19-15/h5-8,13H,1-4,9H2,(H,19,20)(H,21,22).
What are the key properties of 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid?
4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid has a molecular weight of 327.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-4-yl)benzoic acid is sourced from PubChem (CID 42647449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).