2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C24H23N3O2S — CID 21009727

IUPAC2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Nc2ncnc3sc(C(=O)OCCc4ccccc4)c(C)c23)cc1C
InChIInChI=1S/C24H23N3O2S/c1-15-9-10-19(13-16(15)2)27-22-20-17(3)21(30-23(20)26-14-25-22)24(28)29-12-11-18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyPQVARYIXEJOKMO-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.76
Rot. Bonds6

About 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21009727) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21009727
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Nc2ncnc3sc(C(=O)OCCc4ccccc4)c(C)c23)cc1C
InChIInChI=1S/C24H23N3O2S/c1-15-9-10-19(13-16(15)2)27-22-20-17(3)21(30-23(20)26-14-25-22)24(28)29-12-11-18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3,(H,25,26,27)
InChIKeyPQVARYIXEJOKMO-UHFFFAOYSA-N
XLogP5.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009762
5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009465
2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010734
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695619
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21009727) is 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1ccc(Nc2ncnc3sc(C(=O)OCCc4ccccc4)c(C)c23)cc1C.
What is the InChIKey of 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PQVARYIXEJOKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-9-10-19(13-16(15)2)27-22-20-17(3)21(30-23(20)26-14-25-22)24(28)29-12-11-18-7-5-4-6-8-18/h4-10,13-14H,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21009727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).