N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide

C17H11Cl2NO3S — CID 1192955

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H11Cl2NO3S/c18-10-2-3-11-14(6-10)24-16(15(11)19)17(21)20-7-9-1-4-12-13(5-9)23-8-22-12/h1-6H,7-8H2,(H,20,21)
InChIKeyADRBYRKRJMBYLY-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.87
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 1192955) has the molecular formula C17H11Cl2NO3S and a molecular weight of 380.25 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID1192955
Molecular FormulaC17H11Cl2NO3S
Molecular Weight380.25 g/mol
Exact Mass378.98
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H11Cl2NO3S/c18-10-2-3-11-14(6-10)24-16(15(11)19)17(21)20-7-9-1-4-12-13(5-9)23-8-22-12/h1-6H,7-8H2,(H,20,21)
InChIKeyADRBYRKRJMBYLY-UHFFFAOYSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2464494
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
3,6-dichloro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26585972
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204704
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9036179
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 41179091
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 1192955) is N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is ADRBYRKRJMBYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3S/c18-10-2-3-11-14(6-10)24-16(15(11)19)17(21)20-7-9-1-4-12-13(5-9)23-8-22-12/h1-6H,7-8H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 380.25 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1192955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).