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

C21H24N2O2S — CID 2791136

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1C
InChIInChI=1S/C21H24N2O2S/c1-12-5-8-16-17(10-22)21(26-18(16)9-12)23-19(24)11-25-20-14(3)7-6-13(2)15(20)4/h6-7,12H,5,8-9,11H2,1-4H3,(H,23,24)
InChIKeyPEGOHRRZRMEBTH-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.69
Rot. Bonds4

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 2791136) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID2791136
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1C
InChIInChI=1S/C21H24N2O2S/c1-12-5-8-16-17(10-22)21(26-18(16)9-12)23-19(24)11-25-20-14(3)7-6-13(2)15(20)4/h6-7,12H,5,8-9,11H2,1-4H3,(H,23,24)
InChIKeyPEGOHRRZRMEBTH-UHFFFAOYSA-N
XLogP4.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
2-(2-bromo-4,6-dimethylphenoxy)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2198256
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534975
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
CID 40652974
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(5,7-dichloro-2-methylquinolin-8-yl)oxyacetamide
CID 2401711
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837861
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783742
2-(2-aminoethoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 79478561

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide (CID 2791136) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c1C.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is PEGOHRRZRMEBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-12-5-8-16-17(10-22)21(26-18(16)9-12)23-19(24)11-25-20-14(3)7-6-13(2)15(20)4/h6-7,12H,5,8-9,11H2,1-4H3,(H,23,24).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 368.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 2791136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).