ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

C17H14N4O5S — CID 91480217

IUPACethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(N=O)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C17H14N4O5S/c1-2-24-16(22)12-6-9-14(19-17(18)20-15(9)27-12)13(21-23)8-3-4-10-11(5-8)26-7-25-10/h3-6,13H,2,7H2,1H3,(H2,18,19,20)
InChIKeyVPLCUPKNQGPLED-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.03
Rot. Bonds5

About ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 91480217) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID91480217
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Nameethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(C(N=O)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C17H14N4O5S/c1-2-24-16(22)12-6-9-14(19-17(18)20-15(9)27-12)13(21-23)8-3-4-10-11(5-8)26-7-25-10/h3-6,13H,2,7H2,1H3,(H2,18,19,20)
InChIKeyVPLCUPKNQGPLED-UHFFFAOYSA-N
XLogP3.03
TPSA125.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 91480217) is ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(C(N=O)c3ccc4c(c3)OCO4)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VPLCUPKNQGPLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-2-24-16(22)12-6-9-14(19-17(18)20-15(9)27-12)13(21-23)8-3-4-10-11(5-8)26-7-25-10/h3-6,13H,2,7H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 386.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 91480217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).