methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

C13H16N2O2S2 — CID 24789259

IUPACmethyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2cccs2)C(C(=O)OC)=C1C
InChIInChI=1S/C13H16N2O2S2/c1-4-15-8(2)10(12(16)17-3)11(14-13(15)18)9-6-5-7-19-9/h5-7,11H,4H2,1-3H3,(H,14,18)/t11-/m0/s1
InChIKeyXAWIZHWECVSBKD-NSHDSACASA-N
MW296.42 g/mol
LogP2.45
Rot. Bonds3

About methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24789259) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24789259
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Namemethyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](c2cccs2)C(C(=O)OC)=C1C
InChIInChI=1S/C13H16N2O2S2/c1-4-15-8(2)10(12(16)17-3)11(14-13(15)18)9-6-5-7-19-9/h5-7,11H,4H2,1-3H3,(H,14,18)/t11-/m0/s1
InChIKeyXAWIZHWECVSBKD-NSHDSACASA-N
XLogP2.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
Ethyl 4-methyl-2-sulfanyl-6-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 2732424
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-thienyl)-, ethyl ester
CID 332931
Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
Ethyl 6-methyl-4-(3-thienyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2895908
2-Methylpropyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4123186
Isopropyl 4-(5-bromo-2-thienyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882897
ethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2976275
4-(5-Methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
CID 5461573
propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 47104774
(4R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-thiophen-2-yl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693567
methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135693574

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 24789259) is methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](c2cccs2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XAWIZHWECVSBKD-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-4-15-8(2)10(12(16)17-3)11(14-13(15)18)9-6-5-7-19-9/h5-7,11H,4H2,1-3H3,(H,14,18)/t11-/m0/s1.
What are the key properties of methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 296.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24789259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).