prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C22H21FN2O3S — CID 8650067

IUPACprop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H21FN2O3S/c1-4-12-28-21(26)19-14(2)25(17-10-5-6-11-18(17)27-3)22(29)24-20(19)15-8-7-9-16(23)13-15/h4-11,13,20H,1,12H2,2-3H3,(H,24,29)/t20-/m0/s1
InChIKeyZUZQQPOZYZMTIU-FQEVSTJZSA-N
MW412.49 g/mol
LogP4.27
Rot. Bonds6

About prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650067) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650067
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Nameprop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C22H21FN2O3S/c1-4-12-28-21(26)19-14(2)25(17-10-5-6-11-18(17)27-3)22(29)24-20(19)15-8-7-9-16(23)13-15/h4-11,13,20H,1,12H2,2-3H3,(H,24,29)/t20-/m0/s1
InChIKeyZUZQQPOZYZMTIU-FQEVSTJZSA-N
XLogP4.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (6R)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650070
methyl (6S)-3-(2-methoxyphenyl)-4-methyl-6-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650006
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650017
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650200
(6R)-N,N-diethyl-3-(2-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 11930637
ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 102120401
methyl (6S)-3-(3,4-dimethylphenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650948
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
methyl (6S)-6-(3-fluorophenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970077
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649496
ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8650067) is prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1cccc(F)c1.
What is the InChIKey of prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZUZQQPOZYZMTIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-4-12-28-21(26)19-14(2)25(17-10-5-6-11-18(17)27-3)22(29)24-20(19)15-8-7-9-16(23)13-15/h4-11,13,20H,1,12H2,2-3H3,(H,24,29)/t20-/m0/s1.
What are the key properties of prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6S)-6-(3-fluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).