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

C25H26N2O2S2 — CID 5296070

IUPAC2-(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
SMILESCC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)CC2c1ccsc1
InChIInChI=1S/C25H26N2O2S2/c1-25(2)11-19-23(20(28)12-25)17(15-8-9-30-14-15)10-22(29)27(19)24-18(13-26)16-6-4-3-5-7-21(16)31-24/h8-9,14,17H,3-7,10-12H2,1-2H3
InChIKeyIHHBJHCBONLPSG-UHFFFAOYSA-N
MW450.63 g/mol
LogP6.11
Rot. Bonds2

About 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

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 (PubChem CID 5296070) has the molecular formula C25H26N2O2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID5296070
Molecular FormulaC25H26N2O2S2
Molecular Weight450.63 g/mol
Exact Mass450.14
IUPAC Name2-(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
SMILESCC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)CC2c1ccsc1
InChIInChI=1S/C25H26N2O2S2/c1-25(2)11-19-23(20(28)12-25)17(15-8-9-30-14-15)10-22(29)27(19)24-18(13-26)16-6-4-3-5-7-21(16)31-24/h8-9,14,17H,3-7,10-12H2,1-2H3
InChIKeyIHHBJHCBONLPSG-UHFFFAOYSA-N
XLogP6.11
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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-(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-[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-[(4R)-4-(1,3-benzodioxol-5-yl)-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 42578925
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-[(4S)-7,7-dimethyl-2,5-dioxo-4-(4-prop-2-enoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42578918
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-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3873298
(4R)-1-(4-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1264268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(=O)CC2c1ccsc1.
What is the InChIKey of 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?
The InChIKey is IHHBJHCBONLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S2/c1-25(2)11-19-23(20(28)12-25)17(15-8-9-30-14-15)10-22(29)27(19)24-18(13-26)16-6-4-3-5-7-21(16)31-24/h8-9,14,17H,3-7,10-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 450.63 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5296070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).