2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C18H17N3O5S — CID 21011798

IUPAC2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c12
InChIInChI=1S/C18H17N3O5S/c1-8(2)26-18(25)14-9(3)13-15(19-7-20-16(13)27-14)21-10-4-5-12(22)11(6-10)17(23)24/h4-8,22H,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyLSPDJBVGTCCYJS-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.71
Rot. Bonds5

About 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid

2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 21011798) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID21011798
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c12
InChIInChI=1S/C18H17N3O5S/c1-8(2)26-18(25)14-9(3)13-15(19-7-20-16(13)27-14)21-10-4-5-12(22)11(6-10)17(23)24/h4-8,22H,1-3H3,(H,23,24)(H,19,20,21)
InChIKeyLSPDJBVGTCCYJS-UHFFFAOYSA-N
XLogP3.71
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
dimethyl 5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 21009163
propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010232
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011370
propan-2-yl 5-methyl-4-[4-(pyridin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21009381
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012642
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 21011798) is 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(O)c(C(=O)O)c3)c12.
What is the InChIKey of 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is LSPDJBVGTCCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-8(2)26-18(25)14-9(3)13-15(19-7-20-16(13)27-14)21-10-4-5-12(22)11(6-10)17(23)24/h4-8,22H,1-3H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 387.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 21011798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).