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

C22H19N3O3S — CID 21009762

IUPAC2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3cccc(O)c3)c12
InChIInChI=1S/C22H19N3O3S/c1-14-18-20(25-16-8-5-9-17(26)12-16)23-13-24-21(18)29-19(14)22(27)28-11-10-15-6-3-2-4-7-15/h2-9,12-13,26H,10-11H2,1H3,(H,23,24,25)
InChIKeyHPLXHKLFAVSZDL-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.85
Rot. Bonds6

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

2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21009762) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21009762
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3cccc(O)c3)c12
InChIInChI=1S/C22H19N3O3S/c1-14-18-20(25-16-8-5-9-17(26)12-16)23-13-24-21(18)29-19(14)22(27)28-11-10-15-6-3-2-4-7-15/h2-9,12-13,26H,10-11H2,1H3,(H,23,24,25)
InChIKeyHPLXHKLFAVSZDL-UHFFFAOYSA-N
XLogP4.85
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
2-phenylethyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695619
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
2-phenylethyl 4-(4-chloro-2-methoxy-5-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010734
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21009762) is 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCCc2ccccc2)sc2ncnc(Nc3cccc(O)c3)c12.
What is the InChIKey of 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HPLXHKLFAVSZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-18-20(25-16-8-5-9-17(26)12-16)23-13-24-21(18)29-19(14)22(27)28-11-10-15-6-3-2-4-7-15/h2-9,12-13,26H,10-11H2,1H3,(H,23,24,25).
What are the key properties of 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(3-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21009762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).