4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione

C18H15N3O4S — CID 7996654

IUPAC4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)C2=O
InChIInChI=1S/C18H15N3O4S/c19-11-5-1-4-10-14(11)18(25)21(15(10)22)16(23)12-6-2-8-20(12)17(24)13-7-3-9-26-13/h1,3-5,7,9,12H,2,6,8,19H2/t12-/m0/s1
InChIKeyDTQDTHVRQZFYKL-LBPRGKRZSA-N
MW369.40 g/mol
LogP1.76
Rot. Bonds2

About 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione

4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione (PubChem CID 7996654) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione
PubChem CID7996654
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)C2=O
InChIInChI=1S/C18H15N3O4S/c19-11-5-1-4-10-14(11)18(25)21(15(10)22)16(23)12-6-2-8-20(12)17(24)13-7-3-9-26-13/h1,3-5,7,9,12H,2,6,8,19H2/t12-/m0/s1
InChIKeyDTQDTHVRQZFYKL-LBPRGKRZSA-N
XLogP1.76
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 7532410
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167862
1-morpholin-4-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 55936595
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
[3-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119596429
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 24675829
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 31939799
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
[3-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119593326

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione (CID 7996654) is 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)[C@@H]1CCCN1C(=O)c1cccs1)C2=O.
What is the InChIKey of 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione?
The InChIKey is DTQDTHVRQZFYKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15N3O4S/c19-11-5-1-4-10-14(11)18(25)21(15(10)22)16(23)12-6-2-8-20(12)17(24)13-7-3-9-26-13/h1,3-5,7,9,12H,2,6,8,19H2/t12-/m0/s1.
What are the key properties of 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione?
4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione has a molecular weight of 369.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 7996654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).