N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C17H13N3O5S — CID 4002276

IUPACN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1O
InChIInChI=1S/C17H13N3O5S/c1-25-14-6-10(2-4-13(14)21)9-18-19-17(22)16-8-11-7-12(20(23)24)3-5-15(11)26-16/h2-9,21H,1H3,(H,19,22)
InChIKeyWYUOLDCVYBRABN-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.29
Rot. Bonds5

About N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4002276) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID4002276
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1O
InChIInChI=1S/C17H13N3O5S/c1-25-14-6-10(2-4-13(14)21)9-18-19-17(22)16-8-11-7-12(20(23)24)3-5-15(11)26-16/h2-9,21H,1H3,(H,19,22)
InChIKeyWYUOLDCVYBRABN-UHFFFAOYSA-N
XLogP3.29
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5137325
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389054
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126388933
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5104546
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6243939
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(Z)-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126389156
N-[3-(4-methoxyphenyl)prop-2-enylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3394725

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 4002276) is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is COc1cc(C=NNC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)ccc1O.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is WYUOLDCVYBRABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-25-14-6-10(2-4-13(14)21)9-18-19-17(22)16-8-11-7-12(20(23)24)3-5-15(11)26-16/h2-9,21H,1H3,(H,19,22).
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4002276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).