(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C23H21N3OS — CID 6579547

IUPAC(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N21
InChIInChI=1S/C23H21N3OS/c1-22(2,3)21(27)20-19(17-9-6-12-28-17)23(13-24,14-25)18-11-10-15-7-4-5-8-16(15)26(18)20/h4-12,18-20H,1-3H3/t18-,19-,20+/m0/s1
InChIKeyOERFJXTZGQYROY-SLFFLAALSA-N
MW387.51 g/mol
LogP4.76
Rot. Bonds2

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

(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 6579547) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID6579547
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N21
InChIInChI=1S/C23H21N3OS/c1-22(2,3)21(27)20-19(17-9-6-12-28-17)23(13-24,14-25)18-11-10-15-7-4-5-8-16(15)26(18)20/h4-12,18-20H,1-3H3/t18-,19-,20+/m0/s1
InChIKeyOERFJXTZGQYROY-SLFFLAALSA-N
XLogP4.76
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile with MolForge

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Related Compounds

(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
1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3413182
1-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3625216
(1R,2R,3aR)-1-(2,2-dimethylpropanoyl)-2-(3-methylphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6974594
methyl 4-[(2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 5301098
methyl 4-[(1R,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 40977275
methyl 4-[(1S,2S,3aR)-3,3-dicyano-1-(2,2-dimethylpropanoyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinolin-2-yl]benzoate
CID 42554785
(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
(1R,2R,3R,3aR)-3-cyano-1-(2,2-dimethylpropanoyl)-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxamide
CID 2003598
2-(4-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125663
2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4582107
(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,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (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) is (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CC(C)(C)C(=O)[C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N21.
What is the InChIKey of (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is OERFJXTZGQYROY-SLFFLAALSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-22(2,3)21(27)20-19(17-9-6-12-28-17)23(13-24,14-25)18-11-10-15-7-4-5-8-16(15)26(18)20/h4-12,18-20H,1-3H3/t18-,19-,20+/m0/s1.
What are the key properties of (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 387.51 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS)-1-(2,2-dimethylpropanoyl)-2-thiophen-2-yl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 6579547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).