N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide

C17H16N2OS — CID 755421

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C17H16N2OS/c18-11-14-13-9-5-2-6-10-15(13)21-17(14)19-16(20)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,19,20)
InChIKeyOJRHELLNDMEWCY-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.14
Rot. Bonds2

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide (PubChem CID 755421) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide
PubChem CID755421
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide
SMILESN#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C17H16N2OS/c18-11-14-13-9-5-2-6-10-15(13)21-17(14)19-16(20)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,19,20)
InChIKeyOJRHELLNDMEWCY-UHFFFAOYSA-N
XLogP4.14
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide (CID 755421) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide is N#Cc1c(NC(=O)c2ccccc2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide?
The InChIKey is OJRHELLNDMEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c18-11-14-13-9-5-2-6-10-15(13)21-17(14)19-16(20)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,19,20).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide has a molecular weight of 296.39 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide is sourced from PubChem (CID 755421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).