[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate

C17H15ClN2O3S — CID 9201883

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESCCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-2-20(10-14-7-8-15(18)24-14)16(21)11-23-17(22)13-5-3-12(9-19)4-6-13/h3-8H,2,10-11H2,1H3
InChIKeyOKECWOPCBFXWIU-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.48
Rot. Bonds6

About [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate

[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 9201883) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID9201883
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate
SMILESCCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15ClN2O3S/c1-2-20(10-14-7-8-15(18)24-14)16(21)11-23-17(22)13-5-3-12(9-19)4-6-13/h3-8H,2,10-11H2,1H3
InChIKeyOKECWOPCBFXWIU-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158284
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 9107496
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55358103
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(4-nitrophenoxy)acetamide
CID 78792180
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(4-cyanophenyl)phenoxy]-N-methylacetamide
CID 8005575
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8562149
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 9010975
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylpentanamide;hydrochloride
CID 120559212
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylhexanamide
CID 82852185
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16612554

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate (CID 9201883) is [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate is CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is OKECWOPCBFXWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-2-20(10-14-7-8-15(18)24-14)16(21)11-23-17(22)13-5-3-12(9-19)4-6-13/h3-8H,2,10-11H2,1H3.
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate?
[2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 362.84 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-ethylamino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 9201883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).