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

C17H10Cl2N2O3S — CID 5340690

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H10Cl2N2O3S/c18-10-2-3-11-14(6-10)25-16(15(11)19)17(22)21-20-7-9-1-4-12-13(5-9)24-8-23-12/h1-7H,8H2,(H,21,22)/b20-7+
InChIKeySOWIGVMKLFSQHL-IFRROFPPSA-N
MW393.25 g/mol
LogP4.70
Rot. Bonds3

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

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 5340690) has the molecular formula C17H10Cl2N2O3S and a molecular weight of 393.25 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID5340690
Molecular FormulaC17H10Cl2N2O3S
Molecular Weight393.25 g/mol
Exact Mass391.98
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H10Cl2N2O3S/c18-10-2-3-11-14(6-10)25-16(15(11)19)17(22)21-20-7-9-1-4-12-13(5-9)24-8-23-12/h1-7H,8H2,(H,21,22)/b20-7+
InChIKeySOWIGVMKLFSQHL-IFRROFPPSA-N
XLogP4.70
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.70
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

N'-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-2-thiophenecarbohydrazide
CID 7334186
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
4-((E)-((Cyclohexylcarbonyl)hydrazono)methyl)-2-methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 9612003
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 1192955
N'-(1,3-benzodioxol-5-ylmethylene)-3-chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 5334716
3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methyleneamino]-5-phenoxy-benzothiophene-2-carboxamide
CID 11167239
3-chloro-N-[(E)-(4-chlorophenyl)methyleneamino]-5-phenoxy-benzothiophene-2-carboxamide
CID 11362708
3-chloro-N-[(E)-(4-methoxyphenyl)methyleneamino]-5-phenoxy-benzothiophene-2-carboxamide
CID 11750943
N'-(1,3-benzodioxol-5-ylmethylene)-1-benzothiophene-3-carbohydrazide
CID 6875076
3-chloro-6-fluoro-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 1003133
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 1360430

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 5340690) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is SOWIGVMKLFSQHL-IFRROFPPSA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S/c18-10-2-3-11-14(6-10)25-16(15(11)19)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]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 393.25 g/mol, XLogP of 4.70, 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]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5340690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).