3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide

C12H9Cl2F2NO2S — CID 103769879

IUPAC3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(O)C(F)F)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2F2NO2S/c13-5-1-2-6-8(3-5)20-10(9(6)14)12(19)17-4-7(18)11(15)16/h1-3,7,11,18H,4H2,(H,17,19)
InChIKeyNEGYLGJOYMCIBX-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.56
Rot. Bonds4

About 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide

3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide (PubChem CID 103769879) has the molecular formula C12H9Cl2F2NO2S and a molecular weight of 340.18 g/mol. Its IUPAC name is 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
PubChem CID103769879
Molecular FormulaC12H9Cl2F2NO2S
Molecular Weight340.18 g/mol
Exact Mass338.97
IUPAC Name3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(O)C(F)F)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C12H9Cl2F2NO2S/c13-5-1-2-6-8(3-5)20-10(9(6)14)12(19)17-4-7(18)11(15)16/h1-3,7,11,18H,4H2,(H,17,19)
InChIKeyNEGYLGJOYMCIBX-UHFFFAOYSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 9084516
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 103800775
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
3,6-dichloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-benzothiophene-2-carboxamide
CID 112792900

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide (CID 103769879) is 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide is O=C(NCC(O)C(F)F)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NEGYLGJOYMCIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F2NO2S/c13-5-1-2-6-8(3-5)20-10(9(6)14)12(19)17-4-7(18)11(15)16/h1-3,7,11,18H,4H2,(H,17,19).
What are the key properties of 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 340.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 103769879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).