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

C14H18N2OS — CID 4613462

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C14H18N2OS/c1-9(2)13(17)16-14-11(8-15)10-6-4-3-5-7-12(10)18-14/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyVXDKPGPHDUWUFJ-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.48
Rot. Bonds2

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide (PubChem CID 4613462) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide
PubChem CID4613462
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C14H18N2OS/c1-9(2)13(17)16-14-11(8-15)10-6-4-3-5-7-12(10)18-14/h9H,3-7H2,1-2H3,(H,16,17)
InChIKeyVXDKPGPHDUWUFJ-UHFFFAOYSA-N
XLogP3.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 290230
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CID 694422
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CID 726183
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CID 1714004
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CID 741871
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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-methylpropanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide (CID 4613462) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide is CC(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-methylpropanamide?
The InChIKey is VXDKPGPHDUWUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9(2)13(17)16-14-11(8-15)10-6-4-3-5-7-12(10)18-14/h9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylpropanamide has a molecular weight of 262.38 g/mol, XLogP of 3.48, 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)-2-methylpropanamide is sourced from PubChem (CID 4613462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).