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

C17H16N2O2S — CID 775619

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide
SMILESN#Cc1c(NC(=O)COc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H16N2O2S/c18-10-14-13-8-4-5-9-15(13)22-17(14)19-16(20)11-21-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,19,20)
InChIKeyQHTHSHPGHBEQIG-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.52
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide (PubChem CID 775619) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide
PubChem CID775619
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide
SMILESN#Cc1c(NC(=O)COc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C17H16N2O2S/c18-10-14-13-8-4-5-9-15(13)22-17(14)19-16(20)11-21-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,19,20)
InChIKeyQHTHSHPGHBEQIG-UHFFFAOYSA-N
XLogP3.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-2-phenoxyacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide (CID 775619) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide is N#Cc1c(NC(=O)COc2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide?
The InChIKey is QHTHSHPGHBEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c18-10-14-13-8-4-5-9-15(13)22-17(14)19-16(20)11-21-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11H2,(H,19,20).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide has a molecular weight of 312.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide is sourced from PubChem (CID 775619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).