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

C24H23N3O3S — CID 28695603

IUPAC2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccccc3Oc3ccccc3)c12
InChIInChI=1S/C24H23N3O3S/c1-15(2)13-29-24(28)21-16(3)20-22(25-14-26-23(20)31-21)27-18-11-7-8-12-19(18)30-17-9-5-4-6-10-17/h4-12,14-15H,13H2,1-3H3,(H,25,26,27)
InChIKeyUWJVMHHBWXHXJT-UHFFFAOYSA-N
MW433.53 g/mol
LogP6.35
Rot. Bonds7

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

2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28695603) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28695603
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccccc3Oc3ccccc3)c12
InChIInChI=1S/C24H23N3O3S/c1-15(2)13-29-24(28)21-16(3)20-22(25-14-26-23(20)31-21)27-18-11-7-8-12-19(18)30-17-9-5-4-6-10-17/h4-12,14-15H,13H2,1-3H3,(H,25,26,27)
InChIKeyUWJVMHHBWXHXJT-UHFFFAOYSA-N
XLogP6.35
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695619
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767
2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695523
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
2-methoxyethyl 4-(2,5-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011411
2-methylpropyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638182
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
5-(4-fluorophenyl)-6-methyl-N-(2-phenoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695595

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 28695603) is 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccccc3Oc3ccccc3)c12.
What is the InChIKey of 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UWJVMHHBWXHXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-15(2)13-29-24(28)21-16(3)20-22(25-14-26-23(20)31-21)27-18-11-7-8-12-19(18)30-17-9-5-4-6-10-17/h4-12,14-15H,13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28695603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).