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

C18H16N2O2S2 — CID 1074015

IUPAC4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H16N2O2S2/c21-18(22)12-7-5-11(6-8-12)9-23-16-15-13-3-1-2-4-14(13)24-17(15)20-10-19-16/h5-8,10H,1-4,9H2,(H,21,22)
InChIKeySBOSHHPCNRHJLS-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.56
Rot. Bonds4

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

4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid (PubChem CID 1074015) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid
PubChem CID1074015
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H16N2O2S2/c21-18(22)12-7-5-11(6-8-12)9-23-16-15-13-3-1-2-4-14(13)24-17(15)20-10-19-16/h5-8,10H,1-4,9H2,(H,21,22)
InChIKeySBOSHHPCNRHJLS-UHFFFAOYSA-N
XLogP4.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid (CID 1074015) is 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid?
The InChIKey is SBOSHHPCNRHJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c21-18(22)12-7-5-11(6-8-12)9-23-16-15-13-3-1-2-4-14(13)24-17(15)20-10-19-16/h5-8,10H,1-4,9H2,(H,21,22).
What are the key properties of 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid?
4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid has a molecular weight of 356.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 1074015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).