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

C19H21N3O3S — CID 28849980

IUPACpropan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(NCCc3ccc(O)cc3)c12
InChIInChI=1S/C19H21N3O3S/c1-11(2)25-19(24)16-12(3)15-17(21-10-22-18(15)26-16)20-9-8-13-4-6-14(23)7-5-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,20,21,22)
InChIKeyLQQPCHVZAYWCIJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.93
Rot. Bonds6

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

propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28849980) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28849980
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Namepropan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc2ncnc(NCCc3ccc(O)cc3)c12
InChIInChI=1S/C19H21N3O3S/c1-11(2)25-19(24)16-12(3)15-17(21-10-22-18(15)26-16)20-9-8-13-4-6-14(23)7-5-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,20,21,22)
InChIKeyLQQPCHVZAYWCIJ-UHFFFAOYSA-N
XLogP3.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010232
N-[(2R)-1-methoxypropan-2-yl]-5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42430333
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 82022279
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
ethyl 5-hydroxy-4-[2-(4-methoxyphenyl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 69377373
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
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
methyl 4-(3-hydroxypropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28849922
2-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]pentanedioic acid
CID 82022277
2-hydroxy-5-[(5-methyl-6-propan-2-yloxycarbonylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 21011798

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 28849980) is propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2ncnc(NCCc3ccc(O)cc3)c12.
What is the InChIKey of propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LQQPCHVZAYWCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11(2)25-19(24)16-12(3)15-17(21-10-22-18(15)26-16)20-9-8-13-4-6-14(23)7-5-13/h4-7,10-11,23H,8-9H2,1-3H3,(H,20,21,22).
What are the key properties of propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(4-hydroxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28849980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).