N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C17H13N3O4S — CID 3989885

IUPACN-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C17H13N3O4S/c1-24-14-4-2-3-11(7-14)10-18-19-17(21)16-9-12-8-13(20(22)23)5-6-15(12)25-16/h2-10H,1H3,(H,19,21)
InChIKeyDCUQYOFZHBVKTJ-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.58
Rot. Bonds5

About N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 3989885) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID3989885
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC NameN-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1
InChIInChI=1S/C17H13N3O4S/c1-24-14-4-2-3-11(7-14)10-18-19-17(21)16-9-12-8-13(20(22)23)5-6-15(12)25-16/h2-10H,1H3,(H,19,21)
InChIKeyDCUQYOFZHBVKTJ-UHFFFAOYSA-N
XLogP3.58
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272850
N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3394725
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5137325
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4587824
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 3989885) is N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is COc1cccc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is DCUQYOFZHBVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-24-14-4-2-3-11(7-14)10-18-19-17(21)16-9-12-8-13(20(22)23)5-6-15(12)25-16/h2-10H,1H3,(H,19,21).
What are the key properties of N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3989885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).