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

C10H10N2O2S2 — CID 2393271

IUPACmethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C
InChIInChI=1S/C10H10N2O2S2/c1-4-6-8(15)11-5(2)12-9(6)16-7(4)10(13)14-3/h1-3H3,(H,11,12,15)
InChIKeyHWZMTOGDFRBQBY-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.76
Rot. Bonds1

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

methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2393271) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2393271
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Namemethyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)[nH]c(=S)c2c1C
InChIInChI=1S/C10H10N2O2S2/c1-4-6-8(15)11-5(2)12-9(6)16-7(4)10(13)14-3/h1-3H3,(H,11,12,15)
InChIKeyHWZMTOGDFRBQBY-UHFFFAOYSA-N
XLogP2.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.76
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 methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2393271) is methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)[nH]c(=S)c2c1C.
What is the InChIKey of methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HWZMTOGDFRBQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-4-6-8(15)11-5(2)12-9(6)16-7(4)10(13)14-3/h1-3H3,(H,11,12,15).
What are the key properties of methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 254.34 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2393271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).