[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate

C19H17ClN2O4S — CID 3952964

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESN#Cc1c(NC(=O)COC(=O)COc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C19H17ClN2O4S/c20-12-5-7-13(8-6-12)25-11-18(24)26-10-17(23)22-19-15(9-21)14-3-1-2-4-16(14)27-19/h5-8H,1-4,10-11H2,(H,22,23)
InChIKeyWAQYMHSENUHSDX-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.71
Rot. Bonds6

About [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate (PubChem CID 3952964) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
PubChem CID3952964
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
SMILESN#Cc1c(NC(=O)COC(=O)COc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C19H17ClN2O4S/c20-12-5-7-13(8-6-12)25-11-18(24)26-10-17(23)22-19-15(9-21)14-3-1-2-4-16(14)27-19/h5-8H,1-4,10-11H2,(H,22,23)
InChIKeyWAQYMHSENUHSDX-UHFFFAOYSA-N
XLogP3.71
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate with MolForge

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598060
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9275085
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate
CID 19059644
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35687500
2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1298124
2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 6991880
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 5131645
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 5170451
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate (CID 3952964) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate is N#Cc1c(NC(=O)COC(=O)COc2ccc(Cl)cc2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
The InChIKey is WAQYMHSENUHSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-12-5-7-13(8-6-12)25-11-18(24)26-10-17(23)22-19-15(9-21)14-3-1-2-4-16(14)27-19/h5-8H,1-4,10-11H2,(H,22,23).
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate has a molecular weight of 404.88 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 3952964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).