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

C18H17N3O4S — CID 40626119

IUPACethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C18H17N3O4S/c1-4-23-18(22)15-9(2)14-16(19-10(3)20-17(14)26-15)21-11-5-6-12-13(7-11)25-8-24-12/h5-7H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyNEWJQVVVQYYCIV-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.96
Rot. Bonds4

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

ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40626119) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40626119
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Nameethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(Nc3ccc4c(c3)OCO4)c2c1C
InChIInChI=1S/C18H17N3O4S/c1-4-23-18(22)15-9(2)14-16(19-10(3)20-17(14)26-15)21-11-5-6-12-13(7-11)25-8-24-12/h5-7H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyNEWJQVVVQYYCIV-UHFFFAOYSA-N
XLogP3.96
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4795222
2-methoxyethyl 4-(1,3-benzodioxol-5-ylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010040
ethyl 4-(1,3-benzodioxol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 6615599
2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28853426
N-(1,3-benzodioxol-5-yl)-2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91965456
methyl 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 47018178
ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
ethyl 4-amino-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 41479155
ethyl 4-[(3-methoxyphenyl)methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26442056
ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 96533879
ethyl 4-[[2-(tert-butylamino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17393383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 40626119) is ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(Nc3ccc4c(c3)OCO4)c2c1C.
What is the InChIKey of ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NEWJQVVVQYYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-4-23-18(22)15-9(2)14-16(19-10(3)20-17(14)26-15)21-11-5-6-12-13(7-11)25-8-24-12/h5-7H,4,8H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40626119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).