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

C21H23BrN2O2S — CID 3325622

IUPAC2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCCCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c(Br)c1
InChIInChI=1S/C21H23BrN2O2S/c1-3-4-14-6-8-18(17(22)10-14)26-12-20(25)24-21-16(11-23)15-7-5-13(2)9-19(15)27-21/h6,8,10,13H,3-5,7,9,12H2,1-2H3,(H,24,25)
InChIKeyUTOZPCSAGKOCTG-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.48
Rot. Bonds6

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

2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (PubChem CID 3325622) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
PubChem CID3325622
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
SMILESCCCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c(Br)c1
InChIInChI=1S/C21H23BrN2O2S/c1-3-4-14-6-8-18(17(22)10-14)26-12-20(25)24-21-16(11-23)15-7-5-13(2)9-19(15)27-21/h6,8,10,13H,3-5,7,9,12H2,1-2H3,(H,24,25)
InChIKeyUTOZPCSAGKOCTG-UHFFFAOYSA-N
XLogP5.48
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
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
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2470919
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2480138
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791136
3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 19236732
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-prop-2-enylphenoxy)acetamide
CID 19237239
2-(4-bromo-2-propan-2-ylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19228760
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide (CID 3325622) is 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is CCCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
The InChIKey is UTOZPCSAGKOCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c1-3-4-14-6-8-18(17(22)10-14)26-12-20(25)24-21-16(11-23)15-7-5-13(2)9-19(15)27-21/h6,8,10,13H,3-5,7,9,12H2,1-2H3,(H,24,25).
What are the key properties of 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide?
2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide has a molecular weight of 447.40 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-propylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide is sourced from PubChem (CID 3325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).