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

C20H17N3O4S — CID 9275085

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H17N3O4S/c21-9-13-5-1-3-7-16(13)26-12-19(25)27-11-18(24)23-20-15(10-22)14-6-2-4-8-17(14)28-20/h1,3,5,7H,2,4,6,8,11-12H2,(H,23,24)
InChIKeyHLAHMXDPSYLQHE-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.93
Rot. Bonds6

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (PubChem CID 9275085) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
PubChem CID9275085
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
SMILESN#Cc1ccccc1OCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C20H17N3O4S/c21-9-13-5-1-3-7-16(13)26-12-19(25)27-11-18(24)23-20-15(10-22)14-6-2-4-8-17(14)28-20/h1,3,5,7H,2,4,6,8,11-12H2,(H,23,24)
InChIKeyHLAHMXDPSYLQHE-UHFFFAOYSA-N
XLogP2.93
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[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-methylphenoxy)acetamide
CID 759817
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2-iodophenoxy)acetamide
CID 38878526
[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-phenylsulfanylacetate
CID 5170451
methyl 2-[[2-(2-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2406284
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 2434099
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 5131645

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-(2-cyanophenoxy)acetate?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate (CID 9275085) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate is N#Cc1ccccc1OCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
The InChIKey is HLAHMXDPSYLQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c21-9-13-5-1-3-7-16(13)26-12-19(25)27-11-18(24)23-20-15(10-22)14-6-2-4-8-17(14)28-20/h1,3,5,7H,2,4,6,8,11-12H2,(H,23,24).
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate has a molecular weight of 395.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-cyanophenoxy)acetate is sourced from PubChem (CID 9275085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).