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

C19H13F3N2O3S — CID 9071509

IUPACmethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(c2ccc(F)cc2)NC(=S)N[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C19H13F3N2O3S/c1-27-18(26)17(25)14-15(9-5-7-10(20)8-6-9)23-19(28)24-16(14)13-11(21)3-2-4-12(13)22/h2-8,16H,1H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyBUDGCEQZPVPCSQ-MRXNPFEDSA-N
MW406.39 g/mol
LogP2.78
Rot. Bonds4

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

methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (PubChem CID 9071509) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
PubChem CID9071509
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Namemethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(c2ccc(F)cc2)NC(=S)N[C@@H]1c1c(F)cccc1F
InChIInChI=1S/C19H13F3N2O3S/c1-27-18(26)17(25)14-15(9-5-7-10(20)8-6-9)23-19(28)24-16(14)13-11(21)3-2-4-12(13)22/h2-8,16H,1H3,(H2,23,24,28)/t16-/m1/s1
InChIKeyBUDGCEQZPVPCSQ-MRXNPFEDSA-N
XLogP2.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.78
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

methyl 2-[(4S)-4-(2,4-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071513
1-[(4R)-6-(4-chlorophenyl)-4-(2,6-difluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651628
1-[(4S)-4-(2,6-difluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651950
methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 11936322
1-[(4R)-4-(2-chloro-6-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651923
ethyl 2-[(4S)-4-(2,6-difluorophenyl)-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9072056
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 8652571
methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10136470
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
methyl 2-[(4S)-4,6-bis(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 2465791
methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10139456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate (CID 9071509) is methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is COC(=O)C(=O)C1=C(c2ccc(F)cc2)NC(=S)N[C@@H]1c1c(F)cccc1F.
What is the InChIKey of methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
The InChIKey is BUDGCEQZPVPCSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c1-27-18(26)17(25)14-15(9-5-7-10(20)8-6-9)23-19(28)24-16(14)13-11(21)3-2-4-12(13)22/h2-8,16H,1H3,(H2,23,24,28)/t16-/m1/s1.
What are the key properties of methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate?
methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate has a molecular weight of 406.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-4-(2,6-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate is sourced from PubChem (CID 9071509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).