N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide

C12H9IN2O3S — CID 79685249

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1csc(I)c1)OCO2
InChIInChI=1S/C12H9IN2O3S/c13-11-1-6(4-19-11)12(16)15-8-3-10-9(2-7(8)14)17-5-18-10/h1-4H,5,14H2,(H,15,16)
InChIKeyKRXVDVMKMDMTSB-UHFFFAOYSA-N
MW388.19 g/mol
LogP2.92
Rot. Bonds2

About N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide

N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide (PubChem CID 79685249) has the molecular formula C12H9IN2O3S and a molecular weight of 388.19 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide
PubChem CID79685249
Molecular FormulaC12H9IN2O3S
Molecular Weight388.19 g/mol
Exact Mass387.94
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1csc(I)c1)OCO2
InChIInChI=1S/C12H9IN2O3S/c13-11-1-6(4-19-11)12(16)15-8-3-10-9(2-7(8)14)17-5-18-10/h1-4H,5,14H2,(H,15,16)
InChIKeyKRXVDVMKMDMTSB-UHFFFAOYSA-N
XLogP2.92
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-2-carboxamide
CID 43548362
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-3-carboxamide;dihydrochloride
CID 75415042
N-(2-amino-5-methylphenyl)-5-iodothiophene-3-carboxamide
CID 112557451
N-(6-amino-1,3-benzodioxol-5-yl)-5-methylthiophene-2-carboxamide
CID 43548279
N-(6-amino-1,3-benzodioxol-5-yl)-2-bromobenzamide
CID 43548363
N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119618244
N-(6-amino-1,3-benzodioxol-5-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 81483575
N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide
CID 119618127
N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
CID 39728188
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
N-(6-amino-1,3-benzodioxol-5-yl)-5-chlorofuran-2-carboxamide
CID 103807343

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide (CID 79685249) is N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide is Nc1cc2c(cc1NC(=O)c1csc(I)c1)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide?
The InChIKey is KRXVDVMKMDMTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3S/c13-11-1-6(4-19-11)12(16)15-8-3-10-9(2-7(8)14)17-5-18-10/h1-4H,5,14H2,(H,15,16).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide?
N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide has a molecular weight of 388.19 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-5-iodothiophene-3-carboxamide is sourced from PubChem (CID 79685249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).