N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide

C19H17N3O5S — CID 46551108

IUPACN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H17N3O5S/c1-11-3-5-15(27-2)14(7-11)21-18(23)10-20-19(24)17-9-12-8-13(22(25)26)4-6-16(12)28-17/h3-9H,10H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyUJDQXIYYZVAFII-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.50
Rot. Bonds6

About N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 46551108) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID46551108
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC NameN-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H17N3O5S/c1-11-3-5-15(27-2)14(7-11)21-18(23)10-20-19(24)17-9-12-8-13(22(25)26)4-6-16(12)28-17/h3-9H,10H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyUJDQXIYYZVAFII-UHFFFAOYSA-N
XLogP3.50
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 24673618
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389054
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
2-(2,4-dimethylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9081065
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806787
2-(2-chloro-4-methylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9099396
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38493707
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546
N-(2-methoxy-5-methylphenyl)-2-nitroacetamide
CID 21322087
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 9215526
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide (CID 46551108) is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide is COc1ccc(C)cc1NC(=O)CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is UJDQXIYYZVAFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-11-3-5-15(27-2)14(7-11)21-18(23)10-20-19(24)17-9-12-8-13(22(25)26)4-6-16(12)28-17/h3-9H,10H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46551108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).