2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H20ClFN2O2S — CID 5295375

IUPAC2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)CC(c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCC2
InChIInChI=1S/C24H20ClFN2O2S/c25-16-6-3-7-17(26)22(16)14-11-21(30)28(18-8-4-9-19(29)23(14)18)24-15(12-27)13-5-1-2-10-20(13)31-24/h3,6-7,14H,1-2,4-5,8-11H2
InChIKeyCKACDUQZGAJLSQ-UHFFFAOYSA-N
MW454.95 g/mol
LogP5.82
Rot. Bonds2

About 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 5295375) has the molecular formula C24H20ClFN2O2S and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID5295375
Molecular FormulaC24H20ClFN2O2S
Molecular Weight454.95 g/mol
Exact Mass454.09
IUPAC Name2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)CC(c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCC2
InChIInChI=1S/C24H20ClFN2O2S/c25-16-6-3-7-17(26)22(16)14-11-21(30)28(18-8-4-9-19(29)23(14)18)24-15(12-27)13-5-1-2-10-20(13)31-24/h3,6-7,14H,1-2,4-5,8-11H2
InChIKeyCKACDUQZGAJLSQ-UHFFFAOYSA-N
XLogP5.82
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-[(4S)-4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 42590751
2-[4-(3-methoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294802
2-[4-(4-ethylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294735
2-[4-(2,4-dimethoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5295290
2-[4-(2,3-dichlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5295271
2-[4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5294788
1-(4-chlorophenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23859455
2-[(4R)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 42578927
2-[(4S)-4-(3-chlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 42578926
2-[(4R)-4-(4-fluorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 42578931
2-[7,7-dimethyl-4-(3-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 5294736
2-(7,7-dimethyl-2,5-dioxo-4-thiophen-3-yl-3,4,6,8-tetrahydroquinolin-1-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 5296070

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 5295375) is 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N2C(=O)CC(c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCC2.
What is the InChIKey of 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is CKACDUQZGAJLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2S/c25-16-6-3-7-17(26)22(16)14-11-21(30)28(18-8-4-9-19(29)23(14)18)24-15(12-27)13-5-1-2-10-20(13)31-24/h3,6-7,14H,1-2,4-5,8-11H2.
What are the key properties of 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 454.95 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6-fluorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 5295375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).