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

C18H17N3O2S — CID 1412534

IUPAC3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESC[C@@H]1CCc2c(sc3ncnc(Nc4cccc(C(=O)O)c4)c23)C1
InChIInChI=1S/C18H17N3O2S/c1-10-5-6-13-14(7-10)24-17-15(13)16(19-9-20-17)21-12-4-2-3-11(8-12)18(22)23/h2-4,8-10H,5-7H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1
InChIKeyOYTRDDNUYBYADL-SNVBAGLBSA-N
MW339.42 g/mol
LogP4.26
Rot. Bonds3

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

3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 1412534) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID1412534
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
SMILESC[C@@H]1CCc2c(sc3ncnc(Nc4cccc(C(=O)O)c4)c23)C1
InChIInChI=1S/C18H17N3O2S/c1-10-5-6-13-14(7-10)24-17-15(13)16(19-9-20-17)21-12-4-2-3-11(8-12)18(22)23/h2-4,8-10H,5-7H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1
InChIKeyOYTRDDNUYBYADL-SNVBAGLBSA-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 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
CID 2792376
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
N,N-dimethyl-4-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 9100994
N-(3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635802
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 2791328
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58774572
2-methylpropyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 3621897
(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1190795

Frequently Asked Questions

What is the IUPAC name of 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid (CID 1412534) is 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid is C[C@@H]1CCc2c(sc3ncnc(Nc4cccc(C(=O)O)c4)c23)C1.
What is the InChIKey of 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OYTRDDNUYBYADL-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-10-5-6-13-14(7-10)24-17-15(13)16(19-9-20-17)21-12-4-2-3-11(8-12)18(22)23/h2-4,8-10H,5-7H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1.
What are the key properties of 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid?
3-[[(7R)-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 3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 1412534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).