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

C24H22ClN3O3S — CID 21010734

IUPAC2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1cc(Cl)c(C)cc1Nc1ncnc2sc(C(=O)OCCc3ccccc3)c(C)c12
InChIInChI=1S/C24H22ClN3O3S/c1-14-11-18(19(30-3)12-17(14)25)28-22-20-15(2)21(32-23(20)27-13-26-22)24(29)31-10-9-16-7-5-4-6-8-16/h4-8,11-13H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyJURMNMDLVOLMKL-UHFFFAOYSA-N
MW467.98 g/mol
LogP6.11
Rot. Bonds7

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

2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21010734) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21010734
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1cc(Cl)c(C)cc1Nc1ncnc2sc(C(=O)OCCc3ccccc3)c(C)c12
InChIInChI=1S/C24H22ClN3O3S/c1-14-11-18(19(30-3)12-17(14)25)28-22-20-15(2)21(32-23(20)27-13-26-22)24(29)31-10-9-16-7-5-4-6-8-16/h4-8,11-13H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyJURMNMDLVOLMKL-UHFFFAOYSA-N
XLogP6.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009727
2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695619
5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009465
2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009762
2-methoxyethyl 4-(2,5-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011411
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
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21010734) is 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COc1cc(Cl)c(C)cc1Nc1ncnc2sc(C(=O)OCCc3ccccc3)c(C)c12.
What is the InChIKey of 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JURMNMDLVOLMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-14-11-18(19(30-3)12-17(14)25)28-22-20-15(2)21(32-23(20)27-13-26-22)24(29)31-10-9-16-7-5-4-6-8-16/h4-8,11-13H,9-10H2,1-3H3,(H,26,27,28).
What are the key properties of 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21010734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).