3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide

C14H15ClFNO2S — CID 66108609

IUPAC3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H15ClFNO2S/c1-8(4-5-18)7-17-14(19)13-12(15)10-3-2-9(16)6-11(10)20-13/h2-3,6,8,18H,4-5,7H2,1H3,(H,17,19)
InChIKeyYDPMIVNTGOXOAU-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.44
Rot. Bonds5

About 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 66108609) has the molecular formula C14H15ClFNO2S and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID66108609
Molecular FormulaC14H15ClFNO2S
Molecular Weight315.80 g/mol
Exact Mass315.05
IUPAC Name3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H15ClFNO2S/c1-8(4-5-18)7-17-14(19)13-12(15)10-3-2-9(16)6-11(10)20-13/h2-3,6,8,18H,4-5,7H2,1H3,(H,17,19)
InChIKeyYDPMIVNTGOXOAU-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
3-chloro-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 32631497
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide (CID 66108609) is 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide is CC(CCO)CNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is YDPMIVNTGOXOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO2S/c1-8(4-5-18)7-17-14(19)13-12(15)10-3-2-9(16)6-11(10)20-13/h2-3,6,8,18H,4-5,7H2,1H3,(H,17,19).
What are the key properties of 3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 315.80 g/mol, XLogP of 3.44, 5 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-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66108609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).