3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C18H14ClN3O5S — CID 135578335

IUPAC3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14ClN3O5S/c1-2-27-13-8-10(7-12(16(13)23)22(25)26)9-20-21-18(24)17-15(19)11-5-3-4-6-14(11)28-17/h3-9,23H,2H2,1H3,(H,21,24)/b20-9+
InChIKeyDYKKEUZBEZBOKL-AWQFTUOYSA-N
MW419.85 g/mol
LogP4.33
Rot. Bonds6

About 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135578335) has the molecular formula C18H14ClN3O5S and a molecular weight of 419.85 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID135578335
Molecular FormulaC18H14ClN3O5S
Molecular Weight419.85 g/mol
Exact Mass419.03
IUPAC Name3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14ClN3O5S/c1-2-27-13-8-10(7-12(16(13)23)22(25)26)9-20-21-18(24)17-15(19)11-5-3-4-6-14(11)28-17/h3-9,23H,2H2,1H3,(H,21,24)/b20-9+
InChIKeyDYKKEUZBEZBOKL-AWQFTUOYSA-N
XLogP4.33
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 54.33
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

2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135613492
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 136798711
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 135578335) is 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is DYKKEUZBEZBOKL-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5S/c1-2-27-13-8-10(7-12(16(13)23)22(25)26)9-20-21-18(24)17-15(19)11-5-3-4-6-14(11)28-17/h3-9,23H,2H2,1H3,(H,21,24)/b20-9+.
What are the key properties of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 419.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135578335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).