ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate

C20H22F2O3S — CID 123157448

IUPACethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate
SMILESCC=S(C)(=O)c1ccc(C(Cc2ccc(F)cc2F)C(=O)OCC)cc1
InChIInChI=1S/C20H22F2O3S/c1-4-25-20(23)18(12-15-6-9-16(21)13-19(15)22)14-7-10-17(11-8-14)26(3,24)5-2/h5-11,13,18H,4,12H2,1-3H3
InChIKeyNBWKNOGCNVVQRB-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.95
Rot. Bonds6

About ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate

ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate (PubChem CID 123157448) has the molecular formula C20H22F2O3S and a molecular weight of 380.46 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate
PubChem CID123157448
Molecular FormulaC20H22F2O3S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Nameethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate
SMILESCC=S(C)(=O)c1ccc(C(Cc2ccc(F)cc2F)C(=O)OCC)cc1
InChIInChI=1S/C20H22F2O3S/c1-4-25-20(23)18(12-15-6-9-16(21)13-19(15)22)14-7-10-17(11-8-14)26(3,24)5-2/h5-11,13,18H,4,12H2,1-3H3
InChIKeyNBWKNOGCNVVQRB-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one
CID 9948196
4-[4-(methylsulfinyl)phenyl]-3-phenylfuran-2-(5H)-one
CID 44411662
3-[4-[(S)-methylsulfinyl]phenyl]-4-phenyl-2H-furan-5-one
CID 67288784
Sulindac sulfone methyl ester
CID 9952140
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
2-[6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methyl]-3H-inden-1-yl]acetate
CID 72199338
3-selenocyanatopropyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 164626839

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate (CID 123157448) is ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate is CC=S(C)(=O)c1ccc(C(Cc2ccc(F)cc2F)C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate?
The InChIKey is NBWKNOGCNVVQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O3S/c1-4-25-20(23)18(12-15-6-9-16(21)13-19(15)22)14-7-10-17(11-8-14)26(3,24)5-2/h5-11,13,18H,4,12H2,1-3H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate?
ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate has a molecular weight of 380.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-2-[4-(ethylidene-methyl-oxo-λ6-sulfanyl)phenyl]propanoate is sourced from PubChem (CID 123157448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).