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

C17H10ClFN2O3S — CID 1360430

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc2c(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)
InChIKeyMPPNXHCHQMEBMX-UHFFFAOYSA-N
MW376.80 g/mol
LogP4.19
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 1360430) has the molecular formula C17H10ClFN2O3S and a molecular weight of 376.80 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID1360430
Molecular FormulaC17H10ClFN2O3S
Molecular Weight376.80 g/mol
Exact Mass376.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(NN=Cc1ccc2c(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)
InChIKeyMPPNXHCHQMEBMX-UHFFFAOYSA-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'}

Analyze N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 1360430) is N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is O=C(NN=Cc1ccc2c(c1)OCO2)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is MPPNXHCHQMEBMX-UHFFFAOYSA-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).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-(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-(1,3-benzodioxol-5-ylmethylideneamino)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1360430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).