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

C26H26N2O4S — CID 5295290

IUPAC2-[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
SMILESCOc1ccc(C2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-31-15-10-11-16(22(12-15)32-2)18-13-24(30)28(20-7-5-8-21(29)25(18)20)26-19(14-27)17-6-3-4-9-23(17)33-26/h10-12,18H,3-9,13H2,1-2H3
InChIKeyXROGAVVMKSBCRD-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.04
Rot. Bonds4

About 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

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 (PubChem CID 5295290) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID5295290
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name2-[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
SMILESCOc1ccc(C2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-31-15-10-11-16(22(12-15)32-2)18-13-24(30)28(20-7-5-8-21(29)25(18)20)26-19(14-27)17-6-3-4-9-23(17)33-26/h10-12,18H,3-9,13H2,1-2H3
InChIKeyXROGAVVMKSBCRD-UHFFFAOYSA-N
XLogP5.04
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-(2-methoxyphenyl)-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 5294985
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-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
4-(2,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 6496703
(4S)-4-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 7426511
4-[4-(2,4-dimethoxyphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
CID 25039684
4-(2,4-dimethoxyphenyl)-1-(2-ethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23859463
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2CC(=O)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CCC3)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is XROGAVVMKSBCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-31-15-10-11-16(22(12-15)32-2)18-13-24(30)28(20-7-5-8-21(29)25(18)20)26-19(14-27)17-6-3-4-9-23(17)33-26/h10-12,18H,3-9,13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 462.57 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5295290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).