(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C25H16ClN3OS — CID 100906990

IUPAC(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2cccs2)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]21
InChIInChI=1S/C25H16ClN3OS/c26-18-9-10-19-17(13-18)8-11-21-25(14-27,15-28)22(20-7-4-12-31-20)23(29(19)21)24(30)16-5-2-1-3-6-16/h1-13,21-23H/t21-,22+,23+/m0/s1
InChIKeyXQRHHEAEMRWLDQ-YTFSRNRJSA-N
MW441.94 g/mol
LogP5.69
Rot. Bonds3

About (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 100906990) has the molecular formula C25H16ClN3OS and a molecular weight of 441.94 g/mol. Its IUPAC name is (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID100906990
Molecular FormulaC25H16ClN3OS
Molecular Weight441.94 g/mol
Exact Mass441.07
IUPAC Name(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESN#CC1(C#N)[C@H](c2cccs2)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]21
InChIInChI=1S/C25H16ClN3OS/c26-18-9-10-19-17(13-18)8-11-21-25(14-27,15-28)22(20-7-4-12-31-20)23(29(19)21)24(30)16-5-2-1-3-6-16/h1-13,21-23H/t21-,22+,23+/m0/s1
InChIKeyXQRHHEAEMRWLDQ-YTFSRNRJSA-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

(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5209204
1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4918368
(1R,2R,3aR)-1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98381364
1-benzoyl-7-chloro-2-(4-methoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3599169
[(1S,2R,3aS)-1-benzoyl-2-(4-chlorophenyl)-3,3-dicyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-7-yl] acetate
CID 40961119
7-chloro-1-(2-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3697208
2-(4-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125663
(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,3aR)-1-(adamantane-1-carbonyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 98893699
(1S,2R,3aS)-1-(4-methylbenzoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 26916184
(1R,2S,3aS)-1-benzoyl-2-thiophen-3-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 126477810

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (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) is (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is N#CC1(C#N)[C@H](c2cccs2)[C@H](C(=O)c2ccccc2)N2c3ccc(Cl)cc3C=C[C@H]21.
What is the InChIKey of (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is XQRHHEAEMRWLDQ-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H16ClN3OS/c26-18-9-10-19-17(13-18)8-11-21-25(14-27,15-28)22(20-7-4-12-31-20)23(29(19)21)24(30)16-5-2-1-3-6-16/h1-13,21-23H/t21-,22+,23+/m0/s1.
What are the key properties of (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-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 (1R,2S,3aS)-1-benzoyl-7-chloro-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 100906990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).