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

C16H15ClFN3O2S — CID 2791806

IUPACethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C.Cl
InChIInChI=1S/C16H14FN3O2S.ClH/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-6-4-10(17)5-7-11;/h4-8H,3H2,1-2H3,(H,18,19,20);1H
InChIKeyAPZHQOJOGZRFBC-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.48
Rot. Bonds4

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

ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride (PubChem CID 2791806) has the molecular formula C16H15ClFN3O2S and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
PubChem CID2791806
Molecular FormulaC16H15ClFN3O2S
Molecular Weight367.83 g/mol
Exact Mass367.06
IUPAC Nameethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C.Cl
InChIInChI=1S/C16H14FN3O2S.ClH/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-6-4-10(17)5-7-11;/h4-8H,3H2,1-2H3,(H,18,19,20);1H
InChIKeyAPZHQOJOGZRFBC-UHFFFAOYSA-N
XLogP4.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
diethyl 4-(4-methylanilino)thieno[2,3-d]pyrimidine-5,6-dicarboxylate
CID 118371994
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941
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-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride (CID 2791806) is ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride is CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C.Cl.
What is the InChIKey of ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
The InChIKey is APZHQOJOGZRFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S.ClH/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-6-4-10(17)5-7-11;/h4-8H,3H2,1-2H3,(H,18,19,20);1H.
What are the key properties of ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride is sourced from PubChem (CID 2791806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).