3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide

C16H12F3NO3S2 — CID 70201964

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide
SMILESCC(O)(C(=O)Nc1ccc2c(c1)SC(=O)c1sccc1C2)C(F)(F)F
InChIInChI=1S/C16H12F3NO3S2/c1-15(23,16(17,18)19)14(22)20-10-3-2-8-6-9-4-5-24-12(9)13(21)25-11(8)7-10/h2-5,7,23H,6H2,1H3,(H,20,22)
InChIKeyNSEIOTGBRFJKST-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.84
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide

3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide (PubChem CID 70201964) has the molecular formula C16H12F3NO3S2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide
PubChem CID70201964
Molecular FormulaC16H12F3NO3S2
Molecular Weight387.40 g/mol
Exact Mass387.02
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide
SMILESCC(O)(C(=O)Nc1ccc2c(c1)SC(=O)c1sccc1C2)C(F)(F)F
InChIInChI=1S/C16H12F3NO3S2/c1-15(23,16(17,18)19)14(22)20-10-3-2-8-6-9-4-5-24-12(9)13(21)25-11(8)7-10/h2-5,7,23H,6H2,1H3,(H,20,22)
InChIKeyNSEIOTGBRFJKST-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide (CID 70201964) is 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide is CC(O)(C(=O)Nc1ccc2c(c1)SC(=O)c1sccc1C2)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide?
The InChIKey is NSEIOTGBRFJKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S2/c1-15(23,16(17,18)19)14(22)20-10-3-2-8-6-9-4-5-24-12(9)13(21)25-11(8)7-10/h2-5,7,23H,6H2,1H3,(H,20,22).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide?
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide has a molecular weight of 387.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-N-(4-oxo-10H-thieno[2,3-c][1]benzothiepin-7-yl)propanamide is sourced from PubChem (CID 70201964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).