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

C19H20ClN3O4S — CID 2791805

IUPACethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2ncnc3sc(C(=O)OCC)c(C)c23)cc1.Cl
InChIInChI=1S/C19H19N3O4S.ClH/c1-4-25-18(23)12-6-8-13(9-7-12)22-16-14-11(3)15(19(24)26-5-2)27-17(14)21-10-20-16;/h6-10H,4-5H2,1-3H3,(H,20,21,22);1H
InChIKeyWGAQLSOFWBBEBK-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.52
Rot. Bonds6

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

ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride (PubChem CID 2791805) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
PubChem CID2791805
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Nameethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2ncnc3sc(C(=O)OCC)c(C)c23)cc1.Cl
InChIInChI=1S/C19H19N3O4S.ClH/c1-4-25-18(23)12-6-8-13(9-7-12)22-16-14-11(3)15(19(24)26-5-2)27-17(14)21-10-20-16;/h6-10H,4-5H2,1-3H3,(H,20,21,22);1H
InChIKeyWGAQLSOFWBBEBK-UHFFFAOYSA-N
XLogP4.52
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
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
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride (CID 2791805) is ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride is CCOC(=O)c1ccc(Nc2ncnc3sc(C(=O)OCC)c(C)c23)cc1.Cl.
What is the InChIKey of ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
The InChIKey is WGAQLSOFWBBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S.ClH/c1-4-25-18(23)12-6-8-13(9-7-12)22-16-14-11(3)15(19(24)26-5-2)27-17(14)21-10-20-16;/h6-10H,4-5H2,1-3H3,(H,20,21,22);1H.
What are the key properties of ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride?
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride has a molecular weight of 421.91 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride is sourced from PubChem (CID 2791805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).