methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C17H22N2O2S — CID 24793381

IUPACmethyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H22N2O2S/c1-4-19-12(2)15(16(20)21-3)14(18-17(19)22)11-10-13-8-6-5-7-9-13/h5-9,14H,4,10-11H2,1-3H3,(H,18,22)/t14-/m0/s1
InChIKeyOPMOBISQLQKTLW-AWEZNQCLSA-N
MW318.44 g/mol
LogP2.64
Rot. Bonds5

About methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24793381) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24793381
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namemethyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=S)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H22N2O2S/c1-4-19-12(2)15(16(20)21-3)14(18-17(19)22)11-10-13-8-6-5-7-9-13/h5-9,14H,4,10-11H2,1-3H3,(H,18,22)/t14-/m0/s1
InChIKeyOPMOBISQLQKTLW-AWEZNQCLSA-N
XLogP2.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 24793381) is methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=S)N[C@@H](CCc2ccccc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OPMOBISQLQKTLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-19-12(2)15(16(20)21-3)14(18-17(19)22)11-10-13-8-6-5-7-9-13/h5-9,14H,4,10-11H2,1-3H3,(H,18,22)/t14-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 318.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24793381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).