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

C22H26N2O2S — CID 2790261

IUPAC2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)COc3ccccc3C(C)(C)C)c2C#N)C1
InChIInChI=1S/C22H26N2O2S/c1-14-9-10-15-16(12-23)21(27-19(15)11-14)24-20(25)13-26-18-8-6-5-7-17(18)22(2,3)4/h5-8,14H,9-11,13H2,1-4H3,(H,24,25)
InChIKeyJYYDKIXRNQJWQU-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.06
Rot. Bonds4

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

2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 2790261) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID2790261
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)COc3ccccc3C(C)(C)C)c2C#N)C1
InChIInChI=1S/C22H26N2O2S/c1-14-9-10-15-16(12-23)21(27-19(15)11-14)24-20(25)13-26-18-8-6-5-7-17(18)22(2,3)4/h5-8,14H,9-11,13H2,1-4H3,(H,24,25)
InChIKeyJYYDKIXRNQJWQU-UHFFFAOYSA-N
XLogP5.06
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 2790261) is 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CC1CCc2c(sc(NC(=O)COc3ccccc3C(C)(C)C)c2C#N)C1.
What is the InChIKey of 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is JYYDKIXRNQJWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-14-9-10-15-16(12-23)21(27-19(15)11-14)24-20(25)13-26-18-8-6-5-7-17(18)22(2,3)4/h5-8,14H,9-11,13H2,1-4H3,(H,24,25).
What are the key properties of 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 382.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 2790261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).