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

C16H9Cl2NO3S — CID 2117340

IUPACN-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H9Cl2NO3S/c17-8-1-3-10-13(5-8)23-15(14(10)18)16(20)19-9-2-4-11-12(6-9)22-7-21-11/h1-6H,7H2,(H,19,20)
InChIKeyNRQAEOILPFDZBT-UHFFFAOYSA-N
MW366.23 g/mol
LogP5.19
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 2117340) has the molecular formula C16H9Cl2NO3S and a molecular weight of 366.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID2117340
Molecular FormulaC16H9Cl2NO3S
Molecular Weight366.23 g/mol
Exact Mass364.97
IUPAC NameN-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H9Cl2NO3S/c17-8-1-3-10-13(5-8)23-15(14(10)18)16(20)19-9-2-4-11-12(6-9)22-7-21-11/h1-6H,7H2,(H,19,20)
InChIKeyNRQAEOILPFDZBT-UHFFFAOYSA-N
XLogP5.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.23
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 4879656
N-1,3-benzodioxol-5-yl-5-chloro-2-thiophenecarboxamide
CID 1245396
N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 887924
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide
CID 713265
3-chloro-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 24981772
4-Amino-2-(1,3-benzodioxol-5-ylamino)-5-(4-chlorobenzoyl)thiophene-3-carboxamide
CID 4660334
N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 673358
3,6-dichloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 24982918
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 44296229
N-(2H-1,3-Benzodioxol-5-YL)-6-chloro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846057
N-(1,3-benzodioxol-5-yl)-3-chloro-N-ethyl-6-nitro-1-benzothiophene-2-carboxamide
CID 1000076
3,4-dichloro-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 1124676

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 2117340) is N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is NRQAEOILPFDZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO3S/c17-8-1-3-10-13(5-8)23-15(14(10)18)16(20)19-9-2-4-11-12(6-9)22-7-21-11/h1-6H,7H2,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 366.23 g/mol, XLogP of 5.19, 2 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-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2117340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).