3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide

C17H12ClNO3S — CID 713265

IUPAC3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClNO3S/c18-15-11-3-1-2-4-14(11)23-16(15)17(20)19-10-5-6-12-13(9-10)22-8-7-21-12/h1-6,9H,7-8H2,(H,19,20)
InChIKeyNXFCDYWICPAHHD-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.58
Rot. Bonds2

About 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide (PubChem CID 713265) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide
PubChem CID713265
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClNO3S/c18-15-11-3-1-2-4-14(11)23-16(15)17(20)19-10-5-6-12-13(9-10)22-8-7-21-12/h1-6,9H,7-8H2,(H,19,20)
InChIKeyNXFCDYWICPAHHD-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide (CID 713265) is 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is NXFCDYWICPAHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-15-11-3-1-2-4-14(11)23-16(15)17(20)19-10-5-6-12-13(9-10)22-8-7-21-12/h1-6,9H,7-8H2,(H,19,20).
What are the key properties of 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 345.81 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 713265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).