ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate

C20H17ClN2O3S — CID 9072113

IUPACethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O3S/c1-2-26-19(25)18(24)15-16(12-8-4-3-5-9-12)22-20(27)23-17(15)13-10-6-7-11-14(13)21/h3-11,17H,2H2,1H3,(H2,22,23,27)/t17-/m1/s1
InChIKeyCUMOBCKTXVJYGF-QGZVFWFLSA-N
MW400.89 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate

ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (PubChem CID 9072113) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
PubChem CID9072113
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Nameethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C20H17ClN2O3S/c1-2-26-19(25)18(24)15-16(12-8-4-3-5-9-12)22-20(27)23-17(15)13-10-6-7-11-14(13)21/h3-11,17H,2H2,1H3,(H2,22,23,27)/t17-/m1/s1
InChIKeyCUMOBCKTXVJYGF-QGZVFWFLSA-N
XLogP3.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate with MolForge

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Related Compounds

ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366188
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 11936322
4-(2-chlorophenyl)-5,6-diphenyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 45112483
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
ethyl 4-(5-chloro-2,3-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907425
ethyl (4S)-4-methyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 829422
ethyl 2-[(4S)-4-(2,4-dichlorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071897
ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126372153
ethyl (4S)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685719
ethyl (4R)-6-phenyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 685718
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (CID 9072113) is ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is CCOC(=O)C(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The InChIKey is CUMOBCKTXVJYGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-2-26-19(25)18(24)15-16(12-8-4-3-5-9-12)22-20(27)23-17(15)13-10-6-7-11-14(13)21/h3-11,17H,2H2,1H3,(H2,22,23,27)/t17-/m1/s1.
What are the key properties of ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate has a molecular weight of 400.89 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 9072113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).