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

C18H17N3O3S — CID 28853968

IUPAC2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2ccc(O)c(C(=O)O)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H17N3O3S/c1-9-19-16(21-10-6-7-13(22)12(8-10)18(23)24)15-11-4-2-3-5-14(11)25-17(15)20-9/h6-8,22H,2-5H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyGWCFNAKFALKSNU-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.03
Rot. Bonds3

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

2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 28853968) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID28853968
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2ccc(O)c(C(=O)O)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C18H17N3O3S/c1-9-19-16(21-10-6-7-13(22)12(8-10)18(23)24)15-11-4-2-3-5-14(11)25-17(15)20-9/h6-8,22H,2-5H2,1H3,(H,23,24)(H,19,20,21)
InChIKeyGWCFNAKFALKSNU-UHFFFAOYSA-N
XLogP4.03
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methylphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4083586
2-methyl-N-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4110905
4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]benzonitrile
CID 4137430
2-methoxy-N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenyl]acetamide
CID 30807108
N-(3-chloro-4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35478031
5-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxybenzoic acid
CID 28853924
2-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 28844465
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
N-(2,4-difluorophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5066401
N-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 3206605
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 28853968) is 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1nc(Nc2ccc(O)c(C(=O)O)c2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is GWCFNAKFALKSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-9-19-16(21-10-6-7-13(22)12(8-10)18(23)24)15-11-4-2-3-5-14(11)25-17(15)20-9/h6-8,22H,2-5H2,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 28853968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).