2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate

C28H23N3O3S — CID 28695619

IUPAC2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3ccccc3Oc3ccccc3)c12
InChIInChI=1S/C28H23N3O3S/c1-19-24-26(31-22-14-8-9-15-23(22)34-21-12-6-3-7-13-21)29-18-30-27(24)35-25(19)28(32)33-17-16-20-10-4-2-5-11-20/h2-15,18H,16-17H2,1H3,(H,29,30,31)
InChIKeyFBZNWIFIBRKNCR-UHFFFAOYSA-N
MW481.58 g/mol
LogP6.94
Rot. Bonds8

About 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28695619) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28695619
Molecular FormulaC28H23N3O3S
Molecular Weight481.58 g/mol
Exact Mass481.15
IUPAC Name2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3ccccc3Oc3ccccc3)c12
InChIInChI=1S/C28H23N3O3S/c1-19-24-26(31-22-14-8-9-15-23(22)34-21-12-6-3-7-13-21)29-18-30-27(24)35-25(19)28(32)33-17-16-20-10-4-2-5-11-20/h2-15,18H,16-17H2,1H3,(H,29,30,31)
InChIKeyFBZNWIFIBRKNCR-UHFFFAOYSA-N
XLogP6.94
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695603
2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009762
2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010734
2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009727
5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009465
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
2-methoxyethyl 4-(2,5-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011411
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
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

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 28695619) is 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3ccccc3Oc3ccccc3)c12.
What is the InChIKey of 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FBZNWIFIBRKNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-19-24-26(31-22-14-8-9-15-23(22)34-21-12-6-3-7-13-21)29-18-30-27(24)35-25(19)28(32)33-17-16-20-10-4-2-5-11-20/h2-15,18H,16-17H2,1H3,(H,29,30,31).
What are the key properties of 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28695619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).