1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C27H24BrN3OS — CID 5296850

IUPAC1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(Br)ccc1N1C2=C(C(=O)CC(C)(C)C2)C(c2ccsc2)C(C#N)=C1n1cccc1
InChIInChI=1S/C27H24BrN3OS/c1-17-12-19(28)6-7-21(17)31-22-13-27(2,3)14-23(32)25(22)24(18-8-11-33-16-18)20(15-29)26(31)30-9-4-5-10-30/h4-12,16,24H,13-14H2,1-3H3
InChIKeyWNCSGKREVVNGFU-UHFFFAOYSA-N
MW518.48 g/mol
LogP7.26
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5296850) has the molecular formula C27H24BrN3OS and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5296850
Molecular FormulaC27H24BrN3OS
Molecular Weight518.48 g/mol
Exact Mass517.08
IUPAC Name1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1cc(Br)ccc1N1C2=C(C(=O)CC(C)(C)C2)C(c2ccsc2)C(C#N)=C1n1cccc1
InChIInChI=1S/C27H24BrN3OS/c1-17-12-19(28)6-7-21(17)31-22-13-27(2,3)14-23(32)25(22)24(18-8-11-33-16-18)20(15-29)26(31)30-9-4-5-10-30/h4-12,16,24H,13-14H2,1-3H3
InChIKeyWNCSGKREVVNGFU-UHFFFAOYSA-N
XLogP7.26
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1254145
(4S)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578878
7,7-dimethyl-1-(4-methyl-2-nitrophenyl)-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296652
(4R)-1-(5-bromo-2-pyridinyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578869
(4S)-2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 6553247
(4S)-2-amino-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40829815
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026
(4R)-1-(3-chloro-4-fluorophenyl)-7,7-dimethyl-4-(3-methylthiophen-2-yl)-5-oxo-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 25301096
2-amino-1-(4-bromophenyl)-4-(4-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3340984
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-1-[4-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5296207
4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-2-pyrrol-1-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5297094
(4S)-2-amino-4-(4-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248258

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5296850) is 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(Br)ccc1N1C2=C(C(=O)CC(C)(C)C2)C(c2ccsc2)C(C#N)=C1n1cccc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is WNCSGKREVVNGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3OS/c1-17-12-19(28)6-7-21(17)31-22-13-27(2,3)14-23(32)25(22)24(18-8-11-33-16-18)20(15-29)26(31)30-9-4-5-10-30/h4-12,16,24H,13-14H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 518.48 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-7,7-dimethyl-5-oxo-2-pyrrol-1-yl-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5296850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).