N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide

C18H18N2OS — CID 767327

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
SMILESN#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H18N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
InChIKeyJFULSLXRHNJOEO-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.07
Rot. Bonds4

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide (PubChem CID 767327) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
PubChem CID767327
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide
SMILESN#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C18H18N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)
InChIKeyJFULSLXRHNJOEO-UHFFFAOYSA-N
XLogP4.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide (CID 767327) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide is N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
The InChIKey is JFULSLXRHNJOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide has a molecular weight of 310.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 767327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).