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

C26H25ClN2O2S — CID 5294788

IUPAC2-[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
SMILESCC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)CC2c1cccc(Cl)c1
InChIInChI=1S/C26H25ClN2O2S/c1-26(2)12-20-24(21(30)13-26)18(15-6-5-7-16(27)10-15)11-23(31)29(20)25-19(14-28)17-8-3-4-9-22(17)32-25/h5-7,10,18H,3-4,8-9,11-13H2,1-2H3
InChIKeyPPIKOUPZDWIQQO-UHFFFAOYSA-N
MW465.02 g/mol
LogP6.32
Rot. Bonds2

About 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

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 (PubChem CID 5294788) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID5294788
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name2-[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
SMILESCC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)CC2c1cccc(Cl)c1
InChIInChI=1S/C26H25ClN2O2S/c1-26(2)12-20-24(21(30)13-26)18(15-6-5-7-16(27)10-15)11-23(31)29(20)25-19(14-28)17-8-3-4-9-22(17)32-25/h5-7,10,18H,3-4,8-9,11-13H2,1-2H3
InChIKeyPPIKOUPZDWIQQO-UHFFFAOYSA-N
XLogP6.32
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(=O)CC2c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is PPIKOUPZDWIQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-26(2)12-20-24(21(30)13-26)18(15-6-5-7-16(27)10-15)11-23(31)29(20)25-19(14-28)17-8-3-4-9-22(17)32-25/h5-7,10,18H,3-4,8-9,11-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 465.02 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5294788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).