[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate

C17H15ClN2O3S — CID 7847751

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H15ClN2O3S/c1-20(10-2-9-19)16(21)11-23-17(22)15-8-7-14(24-15)12-3-5-13(18)6-4-12/h3-8H,2,10-11H2,1H3
InChIKeyKWVWFVGYJYBGDD-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.60
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate (PubChem CID 7847751) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
PubChem CID7847751
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCN(CCC#N)C(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H15ClN2O3S/c1-20(10-2-9-19)16(21)11-23-17(22)15-8-7-14(24-15)12-3-5-13(18)6-4-12/h3-8H,2,10-11H2,1H3
InChIKeyKWVWFVGYJYBGDD-UHFFFAOYSA-N
XLogP3.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate (CID 7847751) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate is CN(CCC#N)C(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is KWVWFVGYJYBGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-20(10-2-9-19)16(21)11-23-17(22)15-8-7-14(24-15)12-3-5-13(18)6-4-12/h3-8H,2,10-11H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate has a molecular weight of 362.84 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7847751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).