[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C17H14Cl2N2O3S — CID 46808672

IUPAC[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2ccc(Cl)s2)ccc1Cl
InChIInChI=1S/C17H14Cl2N2O3S/c1-11-9-12(3-4-13(11)18)21(8-2-7-20)16(22)10-24-17(23)14-5-6-15(19)25-14/h3-6,9H,2,8,10H2,1H3
InChIKeyIOSNCJOCYVMXBH-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.47
Rot. Bonds6

About [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 46808672) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID46808672
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2ccc(Cl)s2)ccc1Cl
InChIInChI=1S/C17H14Cl2N2O3S/c1-11-9-12(3-4-13(11)18)21(8-2-7-20)16(22)10-24-17(23)14-5-6-15(19)25-14/h3-6,9H,2,8,10H2,1H3
InChIKeyIOSNCJOCYVMXBH-UHFFFAOYSA-N
XLogP4.47
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46669797
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 41199181
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 24572278
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24572318
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 55467507
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509758
2-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethoxy]benzamide
CID 38859069
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24602298

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 46808672) is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is Cc1cc(N(CCC#N)C(=O)COC(=O)c2ccc(Cl)s2)ccc1Cl.
What is the InChIKey of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is IOSNCJOCYVMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c1-11-9-12(3-4-13(11)18)21(8-2-7-20)16(22)10-24-17(23)14-5-6-15(19)25-14/h3-6,9H,2,8,10H2,1H3.
What are the key properties of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 397.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 46808672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).