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

C18H17N3O2S — CID 2791304

IUPAC4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCC1CCc2c(sc3ncnc(Nc4ccc(C(=O)O)cc4)c23)C1
InChIInChI=1S/C18H17N3O2S/c1-10-2-7-13-14(8-10)24-17-15(13)16(19-9-20-17)21-12-5-3-11(4-6-12)18(22)23/h3-6,9-10H,2,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyWLHCLBCOEGXXQF-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.26
Rot. Bonds3

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

4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 2791304) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID2791304
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCC1CCc2c(sc3ncnc(Nc4ccc(C(=O)O)cc4)c23)C1
InChIInChI=1S/C18H17N3O2S/c1-10-2-7-13-14(8-10)24-17-15(13)16(19-9-20-17)21-12-5-3-11(4-6-12)18(22)23/h3-6,9-10H,2,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyWLHCLBCOEGXXQF-UHFFFAOYSA-N
XLogP4.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 2791304) is 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is CC1CCc2c(sc3ncnc(Nc4ccc(C(=O)O)cc4)c23)C1.
What is the InChIKey of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is WLHCLBCOEGXXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-10-2-7-13-14(8-10)24-17-15(13)16(19-9-20-17)21-12-5-3-11(4-6-12)18(22)23/h3-6,9-10H,2,7-8H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 339.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 2791304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).