2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile

C13H12N2OS — CID 79169023

IUPAC2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H12N2OS/c14-7-10(8-15)13(16)12-6-9-4-2-1-3-5-11(9)17-12/h6,10H,1-5H2
InChIKeyGQVPOZISVZQVGA-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.86
Rot. Bonds2

About 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile

2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile (PubChem CID 79169023) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
PubChem CID79169023
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C13H12N2OS/c14-7-10(8-15)13(16)12-6-9-4-2-1-3-5-11(9)17-12/h6,10H,1-5H2
InChIKeyGQVPOZISVZQVGA-UHFFFAOYSA-N
XLogP2.86
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)butanenitrile
CID 61312981
(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide
CID 98305950
3-oxo-2-phenyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 43333780
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxo-2-phenylpropanenitrile
CID 43333811
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43156947
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
2-(4-chlorophenyl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 43334167
3-oxo-2-pyridin-3-yl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanenitrile
CID 80523478
N-[cyano(cyclopropyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63821600
N-(1-cyanoethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 61120456
2-chloro-2-(4-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 81237876

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile?
The IUPAC name of 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile (CID 79169023) is 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile is N#CC(C#N)C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile?
The InChIKey is GQVPOZISVZQVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c14-7-10(8-15)13(16)12-6-9-4-2-1-3-5-11(9)17-12/h6,10H,1-5H2.
What are the key properties of 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile?
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile has a molecular weight of 244.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)propanedinitrile is sourced from PubChem (CID 79169023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).