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

C22H24N2O4S — CID 8598060

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C22H24N2O4S/c1-14(2)15-7-9-16(10-8-15)27-13-21(26)28-12-20(25)24-22-18(11-23)17-5-3-4-6-19(17)29-22/h7-10,14H,3-6,12-13H2,1-2H3,(H,24,25)
InChIKeyUYVYUAHQJKZDIJ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.18
Rot. Bonds7

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 8598060) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID8598060
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C22H24N2O4S/c1-14(2)15-7-9-16(10-8-15)27-13-21(26)28-12-20(25)24-22-18(11-23)17-5-3-4-6-19(17)29-22/h7-10,14H,3-6,12-13H2,1-2H3,(H,24,25)
InChIKeyUYVYUAHQJKZDIJ-UHFFFAOYSA-N
XLogP4.18
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1298124
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9275085
[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-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
methyl 2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19446528
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 5170451
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028873
[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] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2494069
[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-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate (CID 8598060) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is UYVYUAHQJKZDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-14(2)15-7-9-16(10-8-15)27-13-21(26)28-12-20(25)24-22-18(11-23)17-5-3-4-6-19(17)29-22/h7-10,14H,3-6,12-13H2,1-2H3,(H,24,25).
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 412.51 g/mol, XLogP of 4.18, 7 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-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8598060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).