ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate

C13H14N2O4S2 — CID 66695236

IUPACethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(SCC(=O)OC)ncnc2c1C
InChIInChI=1S/C13H14N2O4S2/c1-4-19-13(17)10-7(2)9-11(21-10)12(15-6-14-9)20-5-8(16)18-3/h6H,4-5H2,1-3H3
InChIKeyBRGSWKILHDJIQS-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.44
Rot. Bonds5

About ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate

ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate (PubChem CID 66695236) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate
PubChem CID66695236
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Nameethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2c(SCC(=O)OC)ncnc2c1C
InChIInChI=1S/C13H14N2O4S2/c1-4-19-13(17)10-7(2)9-11(21-10)12(15-6-14-9)20-5-8(16)18-3/h6H,4-5H2,1-3H3
InChIKeyBRGSWKILHDJIQS-UHFFFAOYSA-N
XLogP2.44
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate (CID 66695236) is ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2c(SCC(=O)OC)ncnc2c1C.
What is the InChIKey of ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate?
The InChIKey is BRGSWKILHDJIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-4-19-13(17)10-7(2)9-11(21-10)12(15-6-14-9)20-5-8(16)18-3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate?
ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methoxy-2-oxoethyl)sulfanyl-7-methylthieno[3,2-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66695236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).