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

C17H18F2N2O3S — CID 9072056

IUPACethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C(C)C)NC(=S)N[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C17H18F2N2O3S/c1-4-24-16(23)15(22)12-13(8(2)3)20-17(25)21-14(12)11-9(18)6-5-7-10(11)19/h5-8,14H,4H2,1-3H3,(H2,20,21,25)/t14-/m1/s1
InChIKeyXEHPNQLVUJMBBP-CQSZACIVSA-N
MW368.41 g/mol
LogP2.53
Rot. Bonds5

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

ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (PubChem CID 9072056) has the molecular formula C17H18F2N2O3S and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
PubChem CID9072056
Molecular FormulaC17H18F2N2O3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Nameethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)C1=C(C(C)C)NC(=S)N[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C17H18F2N2O3S/c1-4-24-16(23)15(22)12-13(8(2)3)20-17(25)21-14(12)11-9(18)6-5-7-10(11)19/h5-8,14H,4H2,1-3H3,(H2,20,21,25)/t14-/m1/s1
InChIKeyXEHPNQLVUJMBBP-CQSZACIVSA-N
XLogP2.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.53
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'}

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Related Compounds

ethyl 2-[(4S)-4-(2,4-dichlorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071897
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071509
ethyl (4R)-4-(2-chloro-6-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651543
2-methylpropyl (4R)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973587
ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087080
propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1233657
1-[(4S)-4-(2,6-difluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651950
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155552588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (CID 9072056) is ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is CCOC(=O)C(=O)C1=C(C(C)C)NC(=S)N[C@@H]1c1c(F)cccc1F.
What is the InChIKey of ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The InChIKey is XEHPNQLVUJMBBP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18F2N2O3S/c1-4-24-16(23)15(22)12-13(8(2)3)20-17(25)21-14(12)11-9(18)6-5-7-10(11)19/h5-8,14H,4H2,1-3H3,(H2,20,21,25)/t14-/m1/s1.
What are the key properties of ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate has a molecular weight of 368.41 g/mol, XLogP of 2.53, 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-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 9072056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).