[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C20H19N3O5S — CID 7577714

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H19N3O5S/c1-13-7-16(29-12-21)4-5-17(13)22-18(24)11-28-20(26)14-8-19(25)23(9-14)10-15-3-2-6-27-15/h2-7,14H,8-11H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyLQLXPAJPMGXIBT-CQSZACIVSA-N
MW413.46 g/mol
LogP2.69
Rot. Bonds7

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7577714) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7577714
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(SC#N)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H19N3O5S/c1-13-7-16(29-12-21)4-5-17(13)22-18(24)11-28-20(26)14-8-19(25)23(9-14)10-15-3-2-6-27-15/h2-7,14H,8-11H2,1H3,(H,22,24)/t14-/m1/s1
InChIKeyLQLXPAJPMGXIBT-CQSZACIVSA-N
XLogP2.69
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578239
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579509
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 17257865
[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-(3-methylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578186
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578591
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42903907
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7554004
[2-(naphthalen-1-ylamino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578418
[2-(2,6-diethylanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578870
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 9067837

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 7577714) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is Cc1cc(SC#N)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LQLXPAJPMGXIBT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-13-7-16(29-12-21)4-5-17(13)22-18(24)11-28-20(26)14-8-19(25)23(9-14)10-15-3-2-6-27-15/h2-7,14H,8-11H2,1H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7577714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).