2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C25H16ClN3OS — CID 4582107

IUPAC2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)N2c3ccccc3C=CC21
InChIInChI=1S/C25H16ClN3OS/c26-18-8-3-2-7-17(18)22-23(24(30)20-10-5-13-31-20)29-19-9-4-1-6-16(19)11-12-21(29)25(22,14-27)15-28/h1-13,21-23H
InChIKeyVUAKNUODZRBLQK-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.69
Rot. Bonds3

About 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 4582107) has the molecular formula C25H16ClN3OS and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID4582107
Molecular FormulaC25H16ClN3OS
Molecular Weight441.94 g/mol
Exact Mass441.07
IUPAC Name2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)N2c3ccccc3C=CC21
InChIInChI=1S/C25H16ClN3OS/c26-18-8-3-2-7-17(18)22-23(24(30)20-10-5-13-31-20)29-19-9-4-1-6-16(19)11-12-21(29)25(22,14-27)15-28/h1-13,21-23H
InChIKeyVUAKNUODZRBLQK-UHFFFAOYSA-N
XLogP5.69
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125663
(1S,2S,3aS)-2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98451732
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5209204
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6579547
(1R,2S,3aS)-1-benzoyl-2-naphthalen-1-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 92752712
(1R,2S,3aR)-1-acetyl-2-(2-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 1039986
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5284685
(1R,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6577120
(1S,2R,3aS)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7060414
(1S,2S,3aR)-1-benzoyl-2-(2-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 11869503
(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 100906990

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 4582107) is 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)N2c3ccccc3C=CC21.
What is the InChIKey of 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is VUAKNUODZRBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3OS/c26-18-8-3-2-7-17(18)22-23(24(30)20-10-5-13-31-20)29-19-9-4-1-6-16(19)11-12-21(29)25(22,14-27)15-28/h1-13,21-23H.
What are the key properties of 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 441.94 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 4582107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).