ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C18H23ClN2O3S — CID 9449466

IUPACethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N([C@@H](C)COC)C(=S)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O3S/c1-5-24-17(22)15-12(3)21(11(2)10-23-4)18(25)20-16(15)13-8-6-7-9-14(13)19/h6-9,11,16H,5,10H2,1-4H3,(H,20,25)/t11-,16+/m0/s1
InChIKeyLXUZUUHCMFSBMC-MEDUHNTESA-N
MW382.91 g/mol
LogP3.44
Rot. Bonds6

About ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9449466) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9449466
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Nameethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N([C@@H](C)COC)C(=S)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O3S/c1-5-24-17(22)15-12(3)21(11(2)10-23-4)18(25)20-16(15)13-8-6-7-9-14(13)19/h6-9,11,16H,5,10H2,1-4H3,(H,20,25)/t11-,16+/m0/s1
InChIKeyLXUZUUHCMFSBMC-MEDUHNTESA-N
XLogP3.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.44
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

2-methoxyethyl (6R)-6-(2-chlorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449558
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 11944229
ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475
2-methoxyethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449177
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
2-methoxyethyl 6-(2-chlorophenyl)-3-cyclopropyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092955
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-6-(3-prop-2-enoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863357
methyl (6S)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-6-naphthalen-2-yl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863428
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
methyl (6S)-6-(2,4-difluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449535
methyl (6S)-6-(4-methoxycarbonylphenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449551
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 9449466) is ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N([C@@H](C)COC)C(=S)N[C@@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LXUZUUHCMFSBMC-MEDUHNTESA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-5-24-17(22)15-12(3)21(11(2)10-23-4)18(25)20-16(15)13-8-6-7-9-14(13)19/h6-9,11,16H,5,10H2,1-4H3,(H,20,25)/t11-,16+/m0/s1.
What are the key properties of ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 382.91 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9449466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).