[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

C19H15ClN2O6S — CID 46806787

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H15ClN2O6S/c1-10-5-14(15(27-2)8-13(10)20)21-18(23)9-28-19(24)17-7-11-6-12(22(25)26)3-4-16(11)29-17/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyARYIYOVKYQKDKY-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.58
Rot. Bonds6

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46806787) has the molecular formula C19H15ClN2O6S and a molecular weight of 434.86 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46806787
Molecular FormulaC19H15ClN2O6S
Molecular Weight434.86 g/mol
Exact Mass434.03
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H15ClN2O6S/c1-10-5-14(15(27-2)8-13(10)20)21-18(23)9-28-19(24)17-7-11-6-12(22(25)26)3-4-16(11)29-17/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyARYIYOVKYQKDKY-UHFFFAOYSA-N
XLogP4.58
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806826
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777374
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887199
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 46551108
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-nitroanilino)butanamide
CID 29354551
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808543
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate (CID 46806787) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is ARYIYOVKYQKDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6S/c1-10-5-14(15(27-2)8-13(10)20)21-18(23)9-28-19(24)17-7-11-6-12(22(25)26)3-4-16(11)29-17/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 434.86 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46806787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).