ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H19ClN2O2S — CID 40699298

IUPACethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccccc2Cl)NC(=S)N1
InChIInChI=1S/C16H19ClN2O2S/c1-3-7-12-13(15(20)21-4-2)14(19-16(22)18-12)10-8-5-6-9-11(10)17/h5-6,8-9,14H,3-4,7H2,1-2H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyAOXBLPDMAKRVAH-CQSZACIVSA-N
MW338.86 g/mol
LogP3.48
Rot. Bonds5

About ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40699298) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40699298
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Nameethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccccc2Cl)NC(=S)N1
InChIInChI=1S/C16H19ClN2O2S/c1-3-7-12-13(15(20)21-4-2)14(19-16(22)18-12)10-8-5-6-9-11(10)17/h5-6,8-9,14H,3-4,7H2,1-2H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyAOXBLPDMAKRVAH-CQSZACIVSA-N
XLogP3.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651543
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
ethyl 4-(4-tert-butylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51109707
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5149437
ethyl (4S)-4-(5-bromo-2-methoxyphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31474020
ethyl 2-[(4S)-4-(2-chlorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9072113
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651586
2-methoxyethyl (4S)-4-(2,3-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7323913
methyl (4R)-6-ethyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10517624

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40699298) is ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2Cl)NC(=S)N1.
What is the InChIKey of ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AOXBLPDMAKRVAH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c1-3-7-12-13(15(20)21-4-2)14(19-16(22)18-12)10-8-5-6-9-11(10)17/h5-6,8-9,14H,3-4,7H2,1-2H3,(H2,18,19,22)/t14-/m1/s1.
What are the key properties of ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 338.86 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40699298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).