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

C19H19N3O3S — CID 21009514

IUPACpropan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)c1ccc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc1
InChIInChI=1S/C19H19N3O3S/c1-10(2)25-19(24)16-11(3)15-17(20-9-21-18(15)26-16)22-14-7-5-13(6-8-14)12(4)23/h5-10H,1-4H3,(H,20,21,22)
InChIKeyYEGAEDWGAVGQHI-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.51
Rot. Bonds5

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

propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21009514) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21009514
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namepropan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)c1ccc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc1
InChIInChI=1S/C19H19N3O3S/c1-10(2)25-19(24)16-11(3)15-17(20-9-21-18(15)26-16)22-14-7-5-13(6-8-14)12(4)23/h5-10H,1-4H3,(H,20,21,22)
InChIKeyYEGAEDWGAVGQHI-UHFFFAOYSA-N
XLogP4.51
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
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-(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
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011370
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744
propan-2-yl 5-methyl-4-[4-(pyridin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21009381
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010232
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 propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21009514) is propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CC(=O)c1ccc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c23)cc1.
What is the InChIKey of propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YEGAEDWGAVGQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-10(2)25-19(24)16-11(3)15-17(20-9-21-18(15)26-16)22-14-7-5-13(6-8-14)12(4)23/h5-10H,1-4H3,(H,20,21,22).
What are the key properties of propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21009514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).