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

C17H11ClN2O3S — CID 6894162

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClN2O3S/c18-15-11-3-1-2-4-14(11)24-16(15)17(21)20-19-8-10-5-6-12-13(7-10)23-9-22-12/h1-8H,9H2,(H,20,21)/b19-8+
InChIKeyIJJXIFREZJKECK-UFWORHAWSA-N
MW358.81 g/mol
LogP4.05
Rot. Bonds3

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

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 6894162) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID6894162
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H11ClN2O3S/c18-15-11-3-1-2-4-14(11)24-16(15)17(21)20-19-8-10-5-6-12-13(7-10)23-9-22-12/h1-8H,9H2,(H,20,21)/b19-8+
InChIKeyIJJXIFREZJKECK-UFWORHAWSA-N
XLogP4.05
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 54.05
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-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
3-chloro-N-[(3,4-dihydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 899677
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-benzothiophene-3-carboxamide
CID 842303
N'-[4-(1,3-benzodioxol-5-yl)buta-1,3-dien-2-yl]-3-chloro-1-benzothiophene-2-carbohydrazide
CID 7007633
3-chloro-N-[(3-fluorophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5011440
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098
3-chloro-N-[(4-methoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 968649
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
3-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135688769

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (CID 6894162) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is IJJXIFREZJKECK-UFWORHAWSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c18-15-11-3-1-2-4-14(11)24-16(15)17(21)20-19-8-10-5-6-12-13(7-10)23-9-22-12/h1-8H,9H2,(H,20,21)/b19-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 358.81 g/mol, XLogP of 4.05, 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-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6894162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).