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

C17H12ClNO3S — CID 887924

IUPACN-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H12ClNO3S/c1-9-2-4-11-14(6-9)23-16(15(11)18)17(20)19-10-3-5-12-13(7-10)22-8-21-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeySKEUTMOOSCXYFU-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.84
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 887924) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID887924
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C17H12ClNO3S/c1-9-2-4-11-14(6-9)23-16(15(11)18)17(20)19-10-3-5-12-13(7-10)22-8-21-12/h2-7H,8H2,1H3,(H,19,20)
InChIKeySKEUTMOOSCXYFU-UHFFFAOYSA-N
XLogP4.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-ethylsulfanylbenzamide
CID 1094117
N-(1,3-benzodioxol-5-yl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 4879656
3-chloro-N-(4-ethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 678908
N-1,3-benzodioxol-5-yl-5-chloro-2-thiophenecarboxamide
CID 1245396
N-(1,3-benzodioxol-5-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 2117340
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
N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 673358
3-chloro-6-cyano-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 11152065
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (CID 887924) is N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is SKEUTMOOSCXYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c1-9-2-4-11-14(6-9)23-16(15(11)18)17(20)19-10-3-5-12-13(7-10)22-8-21-12/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 345.81 g/mol, XLogP of 4.84, 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-chloro-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 887924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).