methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate

C7H8N2O3S — CID 7063826

IUPACmethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-12-6(11)3-4-2-5(10)9-7(13)8-4/h2H,3H2,1H3,(H2,8,9,10,13)
InChIKeyOPVUEYDEWBEOLI-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.15
Rot. Bonds2

About methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate

methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate (PubChem CID 7063826) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate
PubChem CID7063826
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Namemethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H8N2O3S/c1-12-6(11)3-4-2-5(10)9-7(13)8-4/h2H,3H2,1H3,(H2,8,9,10,13)
InChIKeyOPVUEYDEWBEOLI-UHFFFAOYSA-N
XLogP0.15
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-oxopropyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 4653428
methyl 4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylate
CID 3825232
tert-butyl N-[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)ethyl]carbamate
CID 66523332
1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea
CID 8565122
6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 121204988
methyl 2-(6-nitro-4-oxo-1H-pyridin-2-yl)acetate
CID 133097126
propan-2-yl 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetate
CID 10751009
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307202
methyl 2-[5-(difluoromethyl)-4-iodo-6-oxo-1H-pyridin-2-yl]acetate
CID 133103677
methyl 2-[2-(2-methoxy-2-oxoethyl)-1H-indol-7-yl]acetate
CID 11184556
methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134679042
tris(N-(6-acetamido-2-pyridinyl)acetamide);hexakis(6-propyl-2-sulfanylidene-1H-pyrimidin-4-one)
CID 139061217

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate?
The IUPAC name of methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate (CID 7063826) is methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate?
The canonical SMILES for methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate is COC(=O)Cc1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate?
The InChIKey is OPVUEYDEWBEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-12-6(11)3-4-2-5(10)9-7(13)8-4/h2H,3H2,1H3,(H2,8,9,10,13).
What are the key properties of methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate?
methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate has a molecular weight of 200.22 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate is sourced from PubChem (CID 7063826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).