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

C20H22N2O2S — CID 1188913

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C
InChIInChI=1S/C20H22N2O2S/c1-12-8-9-13(2)19(14(12)3)24-11-18(23)22-20-16(10-21)15-6-4-5-7-17(15)25-20/h8-9H,4-7,11H2,1-3H3,(H,22,23)
InChIKeyKZMBEAIFTMYWAF-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.44
Rot. Bonds4

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 1188913) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID1188913
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C
InChIInChI=1S/C20H22N2O2S/c1-12-8-9-13(2)19(14(12)3)24-11-18(23)22-20-16(10-21)15-6-4-5-7-17(15)25-20/h8-9H,4-7,11H2,1-3H3,(H,22,23)
InChIKeyKZMBEAIFTMYWAF-UHFFFAOYSA-N
XLogP4.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.44
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-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide (CID 1188913) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is KZMBEAIFTMYWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12-8-9-13(2)19(14(12)3)24-11-18(23)22-20-16(10-21)15-6-4-5-7-17(15)25-20/h8-9H,4-7,11H2,1-3H3,(H,22,23).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 354.48 g/mol, XLogP of 4.44, 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-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 1188913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).