N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C17H10ClFN2O3S — CID 5334716

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H10ClFN2O3S/c18-15-11-3-2-10(19)6-14(11)25-16(15)17(22)21-20-7-9-1-4-12-13(5-9)24-8-23-12/h1-7H,8H2,(H,21,22)/b20-7+
InChIKeyMPPNXHCHQMEBMX-IFRROFPPSA-N
MW376.80 g/mol
LogP4.19
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 5334716) has the molecular formula C17H10ClFN2O3S and a molecular weight of 376.80 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID5334716
Molecular FormulaC17H10ClFN2O3S
Molecular Weight376.80 g/mol
Exact Mass376.01
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H10ClFN2O3S/c18-15-11-3-2-10(19)6-14(11)25-16(15)17(22)21-20-7-9-1-4-12-13(5-9)24-8-23-12/h1-7H,8H2,(H,21,22)/b20-7+
InChIKeyMPPNXHCHQMEBMX-IFRROFPPSA-N
XLogP4.19
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]benzo [b]thiophene-2-carboxamide (5h)
CID 126842921
N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-thiophenecarbohydrazide
CID 7334186
N'-(1,3-benzodioxol-5-ylmethylene)-3-methyl-2-thiophenecarbohydrazide
CID 6873436
N'-(1,3-benzodioxol-5-ylmethylene)-3,4-dichloro-1-benzothiophene-2-carbohydrazide
CID 6873473
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3-chloro-6-methoxy-1-benzothiophene-2-carbohydrazide
CID 5334997
3,6-dichloro-N-(piperonylideneamino)benzothiophene-2-carboxamide
CID 5340690
N'-(1,3-benzodioxol-5-ylmethylene)-2-thiophenecarbohydrazide
CID 6871769
4-((E)-((Cyclohexylcarbonyl)hydrazono)methyl)-2-methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 9612003
3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methyleneamino]-5-phenoxy-benzothiophene-2-carboxamide
CID 11167239
N-[(E)-benzylideneamino]-3-chloro-5-phenoxy-benzothiophene-2-carboxamide
CID 11315752
3-chloro-N-[(E)-(4-methoxyphenyl)methyleneamino]-5-phenoxy-benzothiophene-2-carboxamide
CID 11750943
3-chloro-N-[(E)-(3-methoxyphenyl)methyleneamino]-5-phenoxy-benzothiophene-2-carboxamide
CID 16075464

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 5334716) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is MPPNXHCHQMEBMX-IFRROFPPSA-N. The full InChI is InChI=1S/C17H10ClFN2O3S/c18-15-11-3-2-10(19)6-14(11)25-16(15)17(22)21-20-7-9-1-4-12-13(5-9)24-8-23-12/h1-7H,8H2,(H,21,22)/b20-7+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 376.80 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5334716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).