3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

C18H13Cl3N2O3S — CID 135613492

IUPAC3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2sc3ccccc3c2Cl)c1O
InChIInChI=1S/C18H13Cl3N2O3S/c1-2-26-12-7-11(19)14(20)10(16(12)24)8-22-23-18(25)17-15(21)9-5-3-4-6-13(9)27-17/h3-8,24H,2H2,1H3,(H,23,25)/b22-8+
InChIKeyRSGLEGBUSVISNE-GZIVZEMBSA-N
MW443.74 g/mol
LogP5.73
Rot. Bonds5

About 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 135613492) has the molecular formula C18H13Cl3N2O3S and a molecular weight of 443.74 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID135613492
Molecular FormulaC18H13Cl3N2O3S
Molecular Weight443.74 g/mol
Exact Mass441.97
IUPAC Name3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2sc3ccccc3c2Cl)c1O
InChIInChI=1S/C18H13Cl3N2O3S/c1-2-26-12-7-11(19)14(20)10(16(12)24)8-22-23-18(25)17-15(21)9-5-3-4-6-13(9)27-17/h3-8,24H,2H2,1H3,(H,23,25)/b22-8+
InChIKeyRSGLEGBUSVISNE-GZIVZEMBSA-N
XLogP5.73
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 3611587
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335
2-bromo-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135926011
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415
3-bromo-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 135590040
N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135641587
3-chloro-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 136689728
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3-chloro-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135559981
N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135629464

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 135613492) is 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is CCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2sc3ccccc3c2Cl)c1O.
What is the InChIKey of 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is RSGLEGBUSVISNE-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H13Cl3N2O3S/c1-2-26-12-7-11(19)14(20)10(16(12)24)8-22-23-18(25)17-15(21)9-5-3-4-6-13(9)27-17/h3-8,24H,2H2,1H3,(H,23,25)/b22-8+.
What are the key properties of 3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 443.74 g/mol, XLogP of 5.73, 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)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135613492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).