[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C19H18F2N2O5S — CID 2116400

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H18F2N2O5S/c20-19(21)29-15-5-3-13(4-6-15)22-16(24)11-28-18(26)12-8-17(25)23(9-12)10-14-2-1-7-27-14/h1-7,12,19H,8-11H2,(H,22,24)/t12-/m0/s1
InChIKeySHZPNSXHVHYPON-LBPRGKRZSA-N
MW424.43 g/mol
LogP3.12
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2116400) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2116400
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C19H18F2N2O5S/c20-19(21)29-15-5-3-13(4-6-15)22-16(24)11-28-18(26)12-8-17(25)23(9-12)10-14-2-1-7-27-14/h1-7,12,19H,8-11H2,(H,22,24)/t12-/m0/s1
InChIKeySHZPNSXHVHYPON-LBPRGKRZSA-N
XLogP3.12
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 17257865
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578186
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553865
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578870
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578688
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 9067837
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42903907
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579509
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578418
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7577845
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579265
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578591

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 2116400) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SHZPNSXHVHYPON-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c20-19(21)29-15-5-3-13(4-6-15)22-16(24)11-28-18(26)12-8-17(25)23(9-12)10-14-2-1-7-27-14/h1-7,12,19H,8-11H2,(H,22,24)/t12-/m0/s1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2116400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).