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

C15H20N2OS — CID 3131757

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C15H20N2OS/c1-15(2,3)14(18)17-13-11(9-16)10-7-5-4-6-8-12(10)19-13/h4-8H2,1-3H3,(H,17,18)
InChIKeyVRONPAOLJQIZPK-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.87
Rot. Bonds1

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide (PubChem CID 3131757) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide
PubChem CID3131757
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C15H20N2OS/c1-15(2,3)14(18)17-13-11(9-16)10-7-5-4-6-8-12(10)19-13/h4-8H2,1-3H3,(H,17,18)
InChIKeyVRONPAOLJQIZPK-UHFFFAOYSA-N
XLogP3.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.87
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)-2,2-dimethylpropanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide (CID 3131757) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide?
The InChIKey is VRONPAOLJQIZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(2,3)14(18)17-13-11(9-16)10-7-5-4-6-8-12(10)19-13/h4-8H2,1-3H3,(H,17,18).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2-dimethylpropanamide has a molecular weight of 276.40 g/mol, XLogP of 3.87, 1 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)-2,2-dimethylpropanamide is sourced from PubChem (CID 3131757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).