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

C21H22N2O2S — CID 19237239

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C21H22N2O2S/c1-3-6-15-7-4-5-8-18(15)25-13-20(24)23-21-17(12-22)16-10-9-14(2)11-19(16)26-21/h3-5,7-8,14H,1,6,9-11,13H2,2H3,(H,23,24)
InChIKeySYCSRCQNSHZEBL-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.49
Rot. Bonds6

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

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide (PubChem CID 19237239) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide
PubChem CID19237239
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCC(C)C2
InChIInChI=1S/C21H22N2O2S/c1-3-6-15-7-4-5-8-18(15)25-13-20(24)23-21-17(12-22)16-10-9-14(2)11-19(16)26-21/h3-5,7-8,14H,1,6,9-11,13H2,2H3,(H,23,24)
InChIKeySYCSRCQNSHZEBL-UHFFFAOYSA-N
XLogP4.49
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19237231
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791136
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
CID 40652974
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3325622
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5166367

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-prop-2-enylphenoxy)acetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide (CID 19237239) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide is C=CCc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCC(C)C2.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide?
The InChIKey is SYCSRCQNSHZEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-6-15-7-4-5-8-18(15)25-13-20(24)23-21-17(12-22)16-10-9-14(2)11-19(16)26-21/h3-5,7-8,14H,1,6,9-11,13H2,2H3,(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-prop-2-enylphenoxy)acetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide has a molecular weight of 366.49 g/mol, XLogP of 4.49, 6 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-prop-2-enylphenoxy)acetamide is sourced from PubChem (CID 19237239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).