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

C18H13ClN2O4S — CID 5334997

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C18H13ClN2O4S/c1-23-11-3-4-12-15(7-11)26-17(16(12)19)18(22)21-20-8-10-2-5-13-14(6-10)25-9-24-13/h2-8H,9H2,1H3,(H,21,22)/b20-8+
InChIKeySMDIQTDXDQNQEP-DNTJNYDQSA-N
MW388.83 g/mol
LogP4.06
Rot. Bonds4

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

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 5334997) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
PubChem CID5334997
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C18H13ClN2O4S/c1-23-11-3-4-12-15(7-11)26-17(16(12)19)18(22)21-20-8-10-2-5-13-14(6-10)25-9-24-13/h2-8H,9H2,1H3,(H,21,22)/b20-8+
InChIKeySMDIQTDXDQNQEP-DNTJNYDQSA-N
XLogP4.06
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
3,6-dichloro-N-(piperonylideneamino)benzothiophene-2-carboxamide
CID 5340690
3-chloro-6-methoxy-N-[(E)-(3-oxocyclohexylidene)amino]-1-benzothiophene-2-carboxamide
CID 9659007
4-((E)-((Cyclohexylcarbonyl)hydrazono)methyl)-2-methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 9612003
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-5-phenoxy-N-[(E)-(2,3,4-trimethoxyphenyl)methyleneamino]benzothiophene-2-carboxamide
CID 11306532
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide (CID 5334997) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is SMDIQTDXDQNQEP-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-23-11-3-4-12-15(7-11)26-17(16(12)19)18(22)21-20-8-10-2-5-13-14(6-10)25-9-24-13/h2-8H,9H2,1H3,(H,21,22)/b20-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 388.83 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5334997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).