ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C17H16N2O3S2 — CID 2398123

IUPACethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S2/c1-3-22-17(21)14-10(2)13-15(20)18-12(19-16(13)24-14)9-23-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyABIGKKMRHQHDCY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.76
Rot. Bonds5

About ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2398123) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2398123
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Nameethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CSc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S2/c1-3-22-17(21)14-10(2)13-15(20)18-12(19-16(13)24-14)9-23-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19,20)
InChIKeyABIGKKMRHQHDCY-UHFFFAOYSA-N
XLogP3.76
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2398123) is ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CSc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ABIGKKMRHQHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-3-22-17(21)14-10(2)13-15(20)18-12(19-16(13)24-14)9-23-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2398123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).