propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H19N3O3S — CID 21010232

IUPACpropan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1cc(O)ccc1Nc1ncnc2sc(C(=O)OC(C)C)c(C)c12
InChIInChI=1S/C18H19N3O3S/c1-9(2)24-18(23)15-11(4)14-16(19-8-20-17(14)25-15)21-13-6-5-12(22)7-10(13)3/h5-9,22H,1-4H3,(H,19,20,21)
InChIKeyBUHBGSTZYCULTQ-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.32
Rot. Bonds4

About propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21010232) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21010232
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namepropan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1cc(O)ccc1Nc1ncnc2sc(C(=O)OC(C)C)c(C)c12
InChIInChI=1S/C18H19N3O3S/c1-9(2)24-18(23)15-11(4)14-16(19-8-20-17(14)25-15)21-13-6-5-12(22)7-10(13)3/h5-9,22H,1-4H3,(H,19,20,21)
InChIKeyBUHBGSTZYCULTQ-UHFFFAOYSA-N
XLogP4.32
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744
propan-2-yl 4-(3,5-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998739
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011798
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-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849980
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011370
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
CID 82022277

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21010232) is propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1cc(O)ccc1Nc1ncnc2sc(C(=O)OC(C)C)c(C)c12.
What is the InChIKey of propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BUHBGSTZYCULTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-9(2)24-18(23)15-11(4)14-16(19-8-20-17(14)25-15)21-13-6-5-12(22)7-10(13)3/h5-9,22H,1-4H3,(H,19,20,21).
What are the key properties of propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21010232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).