[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C23H24N2O5S — CID 2122585

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C23H24N2O5S/c1-15-12-18(16(2)25(15)13-17-6-4-10-29-17)20(26)14-30-23(28)19-7-3-9-24(19)22(27)21-8-5-11-31-21/h4-6,8,10-12,19H,3,7,9,13-14H2,1-2H3/t19-/m0/s1
InChIKeyUJKDJKOPQHLKOY-IBGZPJMESA-N
MW440.52 g/mol
LogP3.84
Rot. Bonds7

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2122585) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2122585
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C23H24N2O5S/c1-15-12-18(16(2)25(15)13-17-6-4-10-29-17)20(26)14-30-23(28)19-7-3-9-24(19)22(27)21-8-5-11-31-21/h4-6,8,10-12,19H,3,7,9,13-14H2,1-2H3/t19-/m0/s1
InChIKeyUJKDJKOPQHLKOY-IBGZPJMESA-N
XLogP3.84
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944738
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4785147
(2-oxo-2-thiophen-2-ylethyl) 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731692
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944841
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368777
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4652121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51916858
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 3963302
(2-morpholin-4-yl-2-oxoethyl) 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55315660
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122721

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2122585) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c(C)n1Cc1ccco1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is UJKDJKOPQHLKOY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-15-12-18(16(2)25(15)13-17-6-4-10-29-17)20(26)14-30-23(28)19-7-3-9-24(19)22(27)21-8-5-11-31-21/h4-6,8,10-12,19H,3,7,9,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2122585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).