3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide

C18H14F3NO3S — CID 19693096

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide
SMILESCC(O)(C(=O)Nc1ccc2c(c1)SCc1ccccc1C2=O)C(F)(F)F
InChIInChI=1S/C18H14F3NO3S/c1-17(25,18(19,20)21)16(24)22-11-6-7-13-14(8-11)26-9-10-4-2-3-5-12(10)15(13)23/h2-8,25H,9H2,1H3,(H,22,24)
InChIKeyKAXIWXAXTOPRBF-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.78
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide

3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide (PubChem CID 19693096) has the molecular formula C18H14F3NO3S and a molecular weight of 381.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide
PubChem CID19693096
Molecular FormulaC18H14F3NO3S
Molecular Weight381.38 g/mol
Exact Mass381.06
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide
SMILESCC(O)(C(=O)Nc1ccc2c(c1)SCc1ccccc1C2=O)C(F)(F)F
InChIInChI=1S/C18H14F3NO3S/c1-17(25,18(19,20)21)16(24)22-11-6-7-13-14(8-11)26-9-10-4-2-3-5-12(10)15(13)23/h2-8,25H,9H2,1H3,(H,22,24)
InChIKeyKAXIWXAXTOPRBF-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
CID 19693088
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-6H-benzo[c][1]benzothiepin-9-yl)propanamide
CID 22009991
(2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride
CID 129410100
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide
CID 70201964
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,11-trioxo-7-propan-2-yloxy-6H-benzo[c][1]benzothiepin-3-yl)propanamide
CID 22010062
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
3-(1,3-dioxolan-2-ylmethyl)-6H-benzo[c][1]benzothiepin-11-one
CID 21389315
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(2-phenylphenyl)propanamide
CID 10590975
(3S)-N-(9H-fluoren-3-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9088321
N-(3-cyano-4-phenylsulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10808872
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
N-[4-(2-cyanophenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10692234

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide (CID 19693096) is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide is CC(O)(C(=O)Nc1ccc2c(c1)SCc1ccccc1C2=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
The InChIKey is KAXIWXAXTOPRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3S/c1-17(25,18(19,20)21)16(24)22-11-6-7-13-14(8-11)26-9-10-4-2-3-5-12(10)15(13)23/h2-8,25H,9H2,1H3,(H,22,24).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide?
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide has a molecular weight of 381.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanamide is sourced from PubChem (CID 19693096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).