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

C18H18N2OS — CID 958963

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIInChI=1S/C18H18N2OS/c1-12-6-5-7-13(10-12)17(21)20-18-15(11-19)14-8-3-2-4-9-16(14)22-18/h5-7,10H,2-4,8-9H2,1H3,(H,20,21)
InChIKeyMGTUSCSBWRYSNB-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.45
Rot. Bonds2

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide (PubChem CID 958963) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide
PubChem CID958963
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1
InChIInChI=1S/C18H18N2OS/c1-12-6-5-7-13(10-12)17(21)20-18-15(11-19)14-8-3-2-4-9-16(14)22-18/h5-7,10H,2-4,8-9H2,1H3,(H,20,21)
InChIKeyMGTUSCSBWRYSNB-UHFFFAOYSA-N
XLogP4.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.45
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)-3-methylbenzamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide (CID 958963) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide?
The InChIKey is MGTUSCSBWRYSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-6-5-7-13(10-12)17(21)20-18-15(11-19)14-8-3-2-4-9-16(14)22-18/h5-7,10H,2-4,8-9H2,1H3,(H,20,21).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 4.45, 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)-3-methylbenzamide is sourced from PubChem (CID 958963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).