ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C11H12N2O2S2 — CID 2451170

IUPACethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C
InChIInChI=1S/C11H12N2O2S2/c1-4-15-11(14)8-5(2)7-9(16)12-6(3)13-10(7)17-8/h4H2,1-3H3,(H,12,13,16)
InChIKeyLUFJCZIBTYMIQU-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.15
Rot. Bonds2

About ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2451170) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2451170
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Nameethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C
InChIInChI=1S/C11H12N2O2S2/c1-4-15-11(14)8-5(2)7-9(16)12-6(3)13-10(7)17-8/h4H2,1-3H3,(H,12,13,16)
InChIKeyLUFJCZIBTYMIQU-UHFFFAOYSA-N
XLogP3.15
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2451170) is ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LUFJCZIBTYMIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-4-15-11(14)8-5(2)7-9(16)12-6(3)13-10(7)17-8/h4H2,1-3H3,(H,12,13,16).
What are the key properties of ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2451170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).