2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide

C20H21ClN2O2S — CID 3548413

IUPAC2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C#N)CCCCCC2
InChIInChI=1S/C20H21ClN2O2S/c1-13-10-14(21)8-9-17(13)25-12-19(24)23-20-16(11-22)15-6-4-2-3-5-7-18(15)26-20/h8-10H,2-7,12H2,1H3,(H,23,24)
InChIKeyOBBDWTDICWQVSL-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.26
Rot. Bonds4

About 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide

2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide (PubChem CID 3548413) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
PubChem CID3548413
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C#N)CCCCCC2
InChIInChI=1S/C20H21ClN2O2S/c1-13-10-14(21)8-9-17(13)25-12-19(24)23-20-16(11-22)15-6-4-2-3-5-7-18(15)26-20/h8-10H,2-7,12H2,1H3,(H,23,24)
InChIKeyOBBDWTDICWQVSL-UHFFFAOYSA-N
XLogP5.26
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 8976306
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1038500
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4148471
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560409
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35687500
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 28913269
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2433713
2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 17302485
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-iodophenoxy)acetamide
CID 38878526

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide (CID 3548413) is 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide is Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C#N)CCCCCC2.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide?
The InChIKey is OBBDWTDICWQVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-13-10-14(21)8-9-17(13)25-12-19(24)23-20-16(11-22)15-6-4-2-3-5-7-18(15)26-20/h8-10H,2-7,12H2,1H3,(H,23,24).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide?
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide has a molecular weight of 388.92 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 3548413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).