2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C20H18N2O5S — CID 7532410

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C20H18N2O5S/c23-17-13-5-1-2-6-14(13)18(24)22(17)10-11-27-20(26)15-7-3-9-21(15)19(25)16-8-4-12-28-16/h1-2,4-6,8,12,15H,3,7,9-11H2/t15-/m0/s1
InChIKeySFRPKFCBJCWVPE-HNNXBMFYSA-N
MW398.44 g/mol
LogP2.19
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 7532410) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID7532410
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C20H18N2O5S/c23-17-13-5-1-2-6-14(13)18(24)22(17)10-11-27-20(26)15-7-3-9-21(15)19(25)16-8-4-12-28-16/h1-2,4-6,8,12,15H,3,7,9-11H2/t15-/m0/s1
InChIKeySFRPKFCBJCWVPE-HNNXBMFYSA-N
XLogP2.19
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)ethyl 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 78760973
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
(2-morpholin-4-yl-2-oxoethyl) 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55315660
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 27138899
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 4073171
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 51916858
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532621
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione
CID 7996654
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491805
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
CID 55929773

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 7532410) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is SFRPKFCBJCWVPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-17-13-5-1-2-6-14(13)18(24)22(17)10-11-27-20(26)15-7-3-9-21(15)19(25)16-8-4-12-28-16/h1-2,4-6,8,12,15H,3,7,9-11H2/t15-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7532410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).