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

C22H24N2O3S — CID 2363809

IUPACethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-27-21(25)19-15(2)24(14-16-8-6-5-7-9-16)22(28)23-20(19)17-10-12-18(26-3)13-11-17/h5-13,20H,4,14H2,1-3H3,(H,23,28)/t20-/m0/s1
InChIKeyCETZALDYZGSEQE-FQEVSTJZSA-N
MW396.51 g/mol
LogP3.96
Rot. Bonds6

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

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2363809) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2363809
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Nameethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O3S/c1-4-27-21(25)19-15(2)24(14-16-8-6-5-7-9-16)22(28)23-20(19)17-10-12-18(26-3)13-11-17/h5-13,20H,4,14H2,1-3H3,(H,23,28)/t20-/m0/s1
InChIKeyCETZALDYZGSEQE-FQEVSTJZSA-N
XLogP3.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
ethyl (6S)-6-(4-chlorophenyl)-3-[(2-chlorophenyl)methyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 41010098
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid
CID 55833932
ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672901
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl 3-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 19656009

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 2363809) is ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CETZALDYZGSEQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-4-27-21(25)19-15(2)24(14-16-8-6-5-7-9-16)22(28)23-20(19)17-10-12-18(26-3)13-11-17/h5-13,20H,4,14H2,1-3H3,(H,23,28)/t20-/m0/s1.
What are the key properties of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2363809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).