2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H17N3O5S — CID 21010040

IUPAC2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2ncnc(Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C18H17N3O5S/c1-10-14-16(21-11-3-4-12-13(7-11)26-9-25-12)19-8-20-17(14)27-15(10)18(22)24-6-5-23-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,20,21)
InChIKeyKWXBROUEVSKZJN-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.28
Rot. Bonds6

About 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21010040) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21010040
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)c1sc2ncnc(Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C18H17N3O5S/c1-10-14-16(21-11-3-4-12-13(7-11)26-9-25-12)19-8-20-17(14)27-15(10)18(22)24-6-5-23-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,20,21)
InChIKeyKWXBROUEVSKZJN-UHFFFAOYSA-N
XLogP3.28
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
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
2-methoxyethyl 4-(2,5-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011411
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
2-phenylethyl 4-(3,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009727
2-methoxyethyl 4-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010214
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21010040) is 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COCCOC(=O)c1sc2ncnc(Nc3ccc4c(c3)OCO4)c2c1C.
What is the InChIKey of 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KWXBROUEVSKZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-10-14-16(21-11-3-4-12-13(7-11)26-9-25-12)19-8-20-17(14)27-15(10)18(22)24-6-5-23-2/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21010040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).