(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C21H19BrN2OS — CID 92842876

IUPAC(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2sc3ccccc3c2Br)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C21H19BrN2OS/c1-11-13(10-23)17(18-14(24-11)8-21(2,3)9-15(18)25)20-19(22)12-6-4-5-7-16(12)26-20/h4-7,17,24H,8-9H2,1-3H3/t17-/m0/s1
InChIKeyPHXGNBNWAILFTL-KRWDZBQOSA-N
MW427.37 g/mol
LogP5.79
Rot. Bonds1

About (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 92842876) has the molecular formula C21H19BrN2OS and a molecular weight of 427.37 g/mol. Its IUPAC name is (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID92842876
Molecular FormulaC21H19BrN2OS
Molecular Weight427.37 g/mol
Exact Mass426.04
IUPAC Name(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2sc3ccccc3c2Br)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C21H19BrN2OS/c1-11-13(10-23)17(18-14(24-11)8-21(2,3)9-15(18)25)20-19(22)12-6-4-5-7-16(12)26-20/h4-7,17,24H,8-9H2,1-3H3/t17-/m0/s1
InChIKeyPHXGNBNWAILFTL-KRWDZBQOSA-N
XLogP5.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 5216664
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896085
(4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
4-(6-chloro-3-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51058044
(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896101

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 92842876) is (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)[C@H](c2sc3ccccc3c2Br)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PHXGNBNWAILFTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19BrN2OS/c1-11-13(10-23)17(18-14(24-11)8-21(2,3)9-15(18)25)20-19(22)12-6-4-5-7-16(12)26-20/h4-7,17,24H,8-9H2,1-3H3/t17-/m0/s1.
What are the key properties of (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 427.37 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 92842876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).