N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C18H14N4O7S — CID 135684835

IUPACN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O
InChIInChI=1S/C18H14N4O7S/c1-2-29-14-8-13(22(27)28)6-11(17(14)23)9-19-20-18(24)16-7-10-5-12(21(25)26)3-4-15(10)30-16/h3-9,23H,2H2,1H3,(H,20,24)/b19-9+
InChIKeyJFCOMSKPAJLKJB-DJKKODMXSA-N
MW430.40 g/mol
LogP3.59
Rot. Bonds7

About N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 135684835) has the molecular formula C18H14N4O7S and a molecular weight of 430.40 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID135684835
Molecular FormulaC18H14N4O7S
Molecular Weight430.40 g/mol
Exact Mass430.06
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O
InChIInChI=1S/C18H14N4O7S/c1-2-29-14-8-13(22(27)28)6-11(17(14)23)9-19-20-18(24)16-7-10-5-12(21(25)26)3-4-15(10)30-16/h3-9,23H,2H2,1H3,(H,20,24)/b19-9+
InChIKeyJFCOMSKPAJLKJB-DJKKODMXSA-N
XLogP3.59
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124549181
N-[(Z)-(4-ethoxynaphthalen-1-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6299518
N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 137155911
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4215003
N-[(Z)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389210
ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126391274
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124553303

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 135684835) is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is JFCOMSKPAJLKJB-DJKKODMXSA-N. The full InChI is InChI=1S/C18H14N4O7S/c1-2-29-14-8-13(22(27)28)6-11(17(14)23)9-19-20-18(24)16-7-10-5-12(21(25)26)3-4-15(10)30-16/h3-9,23H,2H2,1H3,(H,20,24)/b19-9+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 430.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135684835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).