4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid

C18H16N2O3S — CID 724907

IUPAC4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H16N2O3S/c21-17-15-13-3-1-2-4-14(13)24-16(15)19-10-20(17)9-11-5-7-12(8-6-11)18(22)23/h5-8,10H,1-4,9H2,(H,22,23)
InChIKeyDROOLDSOLTXUQB-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.08
Rot. Bonds3

About 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid

4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (PubChem CID 724907) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
PubChem CID724907
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C18H16N2O3S/c21-17-15-13-3-1-2-4-14(13)24-16(15)19-10-20(17)9-11-5-7-12(8-6-11)18(22)23/h5-8,10H,1-4,9H2,(H,22,23)
InChIKeyDROOLDSOLTXUQB-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (CID 724907) is 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is DROOLDSOLTXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-17-15-13-3-1-2-4-14(13)24-16(15)19-10-20(17)9-11-5-7-12(8-6-11)18(22)23/h5-8,10H,1-4,9H2,(H,22,23).
What are the key properties of 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 724907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).