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

C29H32N2O2S — CID 5294736

IUPAC2-[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
SMILESCc1cccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C29H32N2O2S/c1-18-9-8-10-19(13-18)21-14-26(33)31(23-15-29(2,3)16-24(32)27(21)23)28-22(17-30)20-11-6-4-5-7-12-25(20)34-28/h8-10,13,21H,4-7,11-12,14-16H2,1-3H3
InChIKeyFUIZVHNIOPFDOC-UHFFFAOYSA-N
MW472.65 g/mol
LogP6.75
Rot. Bonds2

About 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

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 (PubChem CID 5294736) has the molecular formula C29H32N2O2S and a molecular weight of 472.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID5294736
Molecular FormulaC29H32N2O2S
Molecular Weight472.65 g/mol
Exact Mass472.22
IUPAC Name2-[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
SMILESCc1cccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C29H32N2O2S/c1-18-9-8-10-19(13-18)21-14-26(33)31(23-15-29(2,3)16-24(32)27(21)23)28-22(17-30)20-11-6-4-5-7-12-25(20)34-28/h8-10,13,21H,4-7,11-12,14-16H2,1-3H3
InChIKeyFUIZVHNIOPFDOC-UHFFFAOYSA-N
XLogP6.75
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 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?
The InChIKey is FUIZVHNIOPFDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2S/c1-18-9-8-10-19(13-18)21-14-26(33)31(23-15-29(2,3)16-24(32)27(21)23)28-22(17-30)20-11-6-4-5-7-12-25(20)34-28/h8-10,13,21H,4-7,11-12,14-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 472.65 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5294736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).