benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C22H19N3O3S — CID 21009742

IUPACbenzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccc(Nc2ncnc3sc(C(=O)OCc4ccccc4)c(C)c23)cc1
InChIInChI=1S/C22H19N3O3S/c1-14-18-20(25-16-8-10-17(27-2)11-9-16)23-13-24-21(18)29-19(14)22(26)28-12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,24,25)
InChIKeyTWXHELQBCIBFCG-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.11
Rot. Bonds6

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

benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21009742) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21009742
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Namebenzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccc(Nc2ncnc3sc(C(=O)OCc4ccccc4)c(C)c23)cc1
InChIInChI=1S/C22H19N3O3S/c1-14-18-20(25-16-8-10-17(27-2)11-9-16)23-13-24-21(18)29-19(14)22(26)28-12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,24,25)
InChIKeyTWXHELQBCIBFCG-UHFFFAOYSA-N
XLogP5.11
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21012172
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009727
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009762
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
5-[[5-methyl-6-(2-phenylethoxycarbonyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009465
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21009742) is benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COc1ccc(Nc2ncnc3sc(C(=O)OCc4ccccc4)c(C)c23)cc1.
What is the InChIKey of benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is TWXHELQBCIBFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-18-20(25-16-8-10-17(27-2)11-9-16)23-13-24-21(18)29-19(14)22(26)28-12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,24,25).
What are the key properties of benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21009742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).