N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C18H13N3O5S — CID 6068355

IUPACN-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc2c(cc1/C=N\NC(=O)c1cc3cc([N+](=O)[O-])ccc3s1)OCO2
InChIInChI=1S/C18H13N3O5S/c1-10-4-14-15(26-9-25-14)6-12(10)8-19-20-18(22)17-7-11-5-13(21(23)24)2-3-16(11)27-17/h2-8H,9H2,1H3,(H,20,22)/b19-8-
InChIKeyJEVPLJWVCPUDIJ-UWVJOHFNSA-N
MW383.39 g/mol
LogP3.61
Rot. Bonds4

About N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 6068355) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID6068355
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC NameN-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCc1cc2c(cc1/C=N\NC(=O)c1cc3cc([N+](=O)[O-])ccc3s1)OCO2
InChIInChI=1S/C18H13N3O5S/c1-10-4-14-15(26-9-25-14)6-12(10)8-19-20-18(22)17-7-11-5-13(21(23)24)2-3-16(11)27-17/h2-8H,9H2,1H3,(H,20,22)/b19-8-
InChIKeyJEVPLJWVCPUDIJ-UWVJOHFNSA-N
XLogP3.61
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[(Z)-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6185398
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746
N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 137155911
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(1-methylindol-3-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3917184
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 6068355) is N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1cc2c(cc1/C=N\NC(=O)c1cc3cc([N+](=O)[O-])ccc3s1)OCO2.
What is the InChIKey of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is JEVPLJWVCPUDIJ-UWVJOHFNSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-10-4-14-15(26-9-25-14)6-12(10)8-19-20-18(22)17-7-11-5-13(21(23)24)2-3-16(11)27-17/h2-8H,9H2,1H3,(H,20,22)/b19-8-.
What are the key properties of N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 383.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6068355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).