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

C18H15ClN2O3S — CID 135688769

IUPAC3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)ccc1O
InChIInChI=1S/C18H15ClN2O3S/c1-2-24-14-9-11(7-8-13(14)22)10-20-21-18(23)17-16(19)12-5-3-4-6-15(12)25-17/h3-10,22H,2H2,1H3,(H,21,23)/b20-10+
InChIKeyMYTIDBLDDRUZFL-KEBDBYFISA-N
MW374.85 g/mol
LogP4.42
Rot. Bonds5

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

3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135688769) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID135688769
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)ccc1O
InChIInChI=1S/C18H15ClN2O3S/c1-2-24-14-9-11(7-8-13(14)22)10-20-21-18(23)17-16(19)12-5-3-4-6-15(12)25-17/h3-10,22H,2H2,1H3,(H,21,23)/b20-10+
InChIKeyMYTIDBLDDRUZFL-KEBDBYFISA-N
XLogP4.42
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135613492
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
3-chloro-N-[(4-prop-2-enoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 3609377
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
2-amino-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 136787353
2-amino-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 135716646
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-fluorobenzamide
CID 773930

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 135688769) is 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2sc3ccccc3c2Cl)ccc1O.
What is the InChIKey of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is MYTIDBLDDRUZFL-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-2-24-14-9-11(7-8-13(14)22)10-20-21-18(23)17-16(19)12-5-3-4-6-15(12)25-17/h3-10,22H,2H2,1H3,(H,21,23)/b20-10+.
What are the key properties of 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 374.85 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135688769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).