methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C9H9N3O3S2 — CID 4613858

IUPACmethyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C
InChIInChI=1S/C9H9N3O3S2/c1-3-4-6(17-5(3)8(14)15-2)11-9(16)12(10)7(4)13/h10H2,1-2H3,(H,11,16)
InChIKeyLQDZRRXZSYCHKY-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.93
Rot. Bonds1

About methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4613858) has the molecular formula C9H9N3O3S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4613858
Molecular FormulaC9H9N3O3S2
Molecular Weight271.32 g/mol
Exact Mass271.01
IUPAC Namemethyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C
InChIInChI=1S/C9H9N3O3S2/c1-3-4-6(17-5(3)8(14)15-2)11-9(16)12(10)7(4)13/h10H2,1-2H3,(H,11,16)
InChIKeyLQDZRRXZSYCHKY-UHFFFAOYSA-N
XLogP0.93
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 4613858) is methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C.
What is the InChIKey of methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LQDZRRXZSYCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S2/c1-3-4-6(17-5(3)8(14)15-2)11-9(16)12(10)7(4)13/h10H2,1-2H3,(H,11,16).
What are the key properties of methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-methyl-4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).