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

C19H22N2O4S — CID 11930636

IUPACethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=S)N[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C19H22N2O4S/c1-5-11-21-12(3)15(18(23)25-6-2)16(20-19(21)26)13-7-9-14(10-8-13)17(22)24-4/h5,7-10,16H,1,6,11H2,2-4H3,(H,20,26)/t16-/m0/s1
InChIKeyDQBDFWTZOYMCNH-INIZCTEOSA-N
MW374.46 g/mol
LogP2.73
Rot. Bonds6

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

ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 11930636) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID11930636
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nameethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=S)N[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C19H22N2O4S/c1-5-11-21-12(3)15(18(23)25-6-2)16(20-19(21)26)13-7-9-14(10-8-13)17(22)24-4/h5,7-10,16H,1,6,11H2,2-4H3,(H,20,26)/t16-/m0/s1
InChIKeyDQBDFWTZOYMCNH-INIZCTEOSA-N
XLogP2.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42914608
ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864121
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649882
methyl (6S)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864192
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863932
methyl (6R)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 40699241
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7428454
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 11930636) is ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=S)N[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DQBDFWTZOYMCNH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-5-11-21-12(3)15(18(23)25-6-2)16(20-19(21)26)13-7-9-14(10-8-13)17(22)24-4/h5,7-10,16H,1,6,11H2,2-4H3,(H,20,26)/t16-/m0/s1.
What are the key properties of ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11930636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).