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

C16H15N3O3S — CID 21011468

IUPACethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccccc3O)c2c1C
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)13-9(2)12-14(17-8-18-15(12)23-13)19-10-6-4-5-7-11(10)20/h4-8,20H,3H2,1-2H3,(H,17,18,19)
InChIKeyQJLDMVNYCQIRTJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.63
Rot. Bonds4

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

ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21011468) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21011468
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Nameethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(Nc3ccccc3O)c2c1C
InChIInChI=1S/C16H15N3O3S/c1-3-22-16(21)13-9(2)12-14(17-8-18-15(12)23-13)19-10-6-4-5-7-11(10)20/h4-8,20H,3H2,1-2H3,(H,17,18,19)
InChIKeyQJLDMVNYCQIRTJ-UHFFFAOYSA-N
XLogP3.63
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
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
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
2-phenylethyl 4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009607
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
ethyl 4-[2-[2-(dimethylamino)-2-oxoethoxy]-4-methylanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413269
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21011468) is ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccccc3O)c2c1C.
What is the InChIKey of ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QJLDMVNYCQIRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-9(2)12-14(17-8-18-15(12)23-13)19-10-6-4-5-7-11(10)20/h4-8,20H,3H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21011468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).