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

C19H18N2O3S — CID 2937751

IUPAC4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCC1CCc2c(sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)C1
InChIInChI=1S/C19H18N2O3S/c1-11-2-7-14-15(8-11)25-17-16(14)18(22)21(10-20-17)9-12-3-5-13(6-4-12)19(23)24/h3-6,10-11H,2,7-9H2,1H3,(H,23,24)
InChIKeyWDYCTEWJYNLYQG-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.33
Rot. Bonds3

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

4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (PubChem CID 2937751) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
PubChem CID2937751
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESCC1CCc2c(sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)C1
InChIInChI=1S/C19H18N2O3S/c1-11-2-7-14-15(8-11)25-17-16(14)18(22)21(10-20-17)9-12-3-5-13(6-4-12)19(23)24/h3-6,10-11H,2,7-9H2,1H3,(H,23,24)
InChIKeyWDYCTEWJYNLYQG-UHFFFAOYSA-N
XLogP3.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
CID 2095906
4-{[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]methyl}benzoic acid
CID 1194670
4-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 1892693
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid
CID 733672
4-[(E)-2-cyano-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzoic acid
CID 6144007
4''-(4-Butyl-6-oxo-1-thiophen-2-ylmethyl-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10790071
4-[(5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 992628
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)methyl]benzoic acid
CID 1191797
4-(4-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 23911461
Methyl 4-{[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 1631506
Propyl 4-{[7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-D][1,2,3]triazin-3(4H)-YL]methyl}benzoate
CID 16014327
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 724907

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (CID 2937751) is 4-[(7-methyl-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-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is CC1CCc2c(sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)C1.
What is the InChIKey of 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is WDYCTEWJYNLYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-11-2-7-14-15(8-11)25-17-16(14)18(22)21(10-20-17)9-12-3-5-13(6-4-12)19(23)24/h3-6,10-11H,2,7-9H2,1H3,(H,23,24).
What are the key properties of 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 354.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 2937751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).