3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide

C13H13ClFNO2S — CID 43390261

IUPAC3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H13ClFNO2S/c1-2-8(6-17)16-13(18)12-11(14)9-4-3-7(15)5-10(9)19-12/h3-5,8,17H,2,6H2,1H3,(H,16,18)
InChIKeyRIHOSGGKGXXOIP-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.19
Rot. Bonds4

About 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 43390261) has the molecular formula C13H13ClFNO2S and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID43390261
Molecular FormulaC13H13ClFNO2S
Molecular Weight301.77 g/mol
Exact Mass301.03
IUPAC Name3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCCC(CO)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H13ClFNO2S/c1-2-8(6-17)16-13(18)12-11(14)9-4-3-7(15)5-10(9)19-12/h3-5,8,17H,2,6H2,1H3,(H,16,18)
InChIKeyRIHOSGGKGXXOIP-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390254
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 17330653
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide (CID 43390261) is 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is CCC(CO)NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is RIHOSGGKGXXOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO2S/c1-2-8(6-17)16-13(18)12-11(14)9-4-3-7(15)5-10(9)19-12/h3-5,8,17H,2,6H2,1H3,(H,16,18).
What are the key properties of 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 301.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43390261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).