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

C16H9ClFNO3S — CID 673358

IUPACN-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H9ClFNO3S/c17-14-10-3-1-8(18)5-13(10)23-15(14)16(20)19-9-2-4-11-12(6-9)22-7-21-11/h1-6H,7H2,(H,19,20)
InChIKeyKIAJFLKVVVZUDD-UHFFFAOYSA-N
MW349.77 g/mol
LogP4.67
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 673358) has the molecular formula C16H9ClFNO3S and a molecular weight of 349.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID673358
Molecular FormulaC16H9ClFNO3S
Molecular Weight349.77 g/mol
Exact Mass349.00
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C16H9ClFNO3S/c17-14-10-3-1-8(18)5-13(10)23-15(14)16(20)19-9-2-4-11-12(6-9)22-7-21-11/h1-6H,7H2,(H,19,20)
InChIKeyKIAJFLKVVVZUDD-UHFFFAOYSA-N
XLogP4.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 673358) is N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is KIAJFLKVVVZUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO3S/c17-14-10-3-1-8(18)5-13(10)23-15(14)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-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 349.77 g/mol, XLogP of 4.67, 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-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 673358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).