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

C27H28N2O3S — CID 5294802

IUPAC2-[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
SMILESCOc1cccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C27H28N2O3S/c1-32-18-9-6-8-17(14-18)20-15-25(31)29(22-11-7-12-23(30)26(20)22)27-21(16-28)19-10-4-2-3-5-13-24(19)33-27/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3
InChIKeyDYBWGHMGWISPAM-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.81
Rot. Bonds3

About 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

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 (PubChem CID 5294802) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID5294802
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name2-[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
SMILESCOc1cccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C27H28N2O3S/c1-32-18-9-6-8-17(14-18)20-15-25(31)29(22-11-7-12-23(30)26(20)22)27-21(16-28)19-10-4-2-3-5-13-24(19)33-27/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3
InChIKeyDYBWGHMGWISPAM-UHFFFAOYSA-N
XLogP5.81
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C2CC(=O)N(c3sc4c(c3C#N)CCCCCC4)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 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?
The InChIKey is DYBWGHMGWISPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-32-18-9-6-8-17(14-18)20-15-25(31)29(22-11-7-12-23(30)26(20)22)27-21(16-28)19-10-4-2-3-5-13-24(19)33-27/h6,8-9,14,20H,2-5,7,10-13,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 460.60 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).