[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate

C15H10Cl2N2O4S — CID 9125784

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)Nc2sccc2C#N)cc1Cl
InChIInChI=1S/C15H10Cl2N2O4S/c1-22-13-10(16)4-9(5-11(13)17)15(21)23-7-12(20)19-14-8(6-18)2-3-24-14/h2-5H,7H2,1H3,(H,19,20)
InChIKeyJNCQBUSHTXZSGL-UHFFFAOYSA-N
MW385.23 g/mol
LogP3.73
Rot. Bonds5

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate (PubChem CID 9125784) has the molecular formula C15H10Cl2N2O4S and a molecular weight of 385.23 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
PubChem CID9125784
Molecular FormulaC15H10Cl2N2O4S
Molecular Weight385.23 g/mol
Exact Mass383.97
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
SMILESCOc1c(Cl)cc(C(=O)OCC(=O)Nc2sccc2C#N)cc1Cl
InChIInChI=1S/C15H10Cl2N2O4S/c1-22-13-10(16)4-9(5-11(13)17)15(21)23-7-12(20)19-14-8(6-18)2-3-24-14/h2-5H,7H2,1H3,(H,19,20)
InChIKeyJNCQBUSHTXZSGL-UHFFFAOYSA-N
XLogP3.73
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524911
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3318433
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8904958
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2416131
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4853662
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997092
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788004

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate (CID 9125784) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate is COc1c(Cl)cc(C(=O)OCC(=O)Nc2sccc2C#N)cc1Cl.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
The InChIKey is JNCQBUSHTXZSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O4S/c1-22-13-10(16)4-9(5-11(13)17)15(21)23-7-12(20)19-14-8(6-18)2-3-24-14/h2-5H,7H2,1H3,(H,19,20).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate has a molecular weight of 385.23 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate is sourced from PubChem (CID 9125784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).