N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C20H22F3NO3S2 — CID 151975443

IUPACN-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCCS1(CC)Cc2ccsc2C(=O)c2c(NC(=O)C(C)(O)C(F)(F)F)cccc21
InChIInChI=1S/C20H22F3NO3S2/c1-4-29(5-2)11-12-9-10-28-17(12)16(25)15-13(7-6-8-14(15)29)24-18(26)19(3,27)20(21,22)23/h6-10,27H,4-5,11H2,1-3H3,(H,24,26)
InChIKeyUBOJETGTYGIBFA-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.95
Rot. Bonds4

About N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 151975443) has the molecular formula C20H22F3NO3S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID151975443
Molecular FormulaC20H22F3NO3S2
Molecular Weight445.53 g/mol
Exact Mass445.10
IUPAC NameN-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCCS1(CC)Cc2ccsc2C(=O)c2c(NC(=O)C(C)(O)C(F)(F)F)cccc21
InChIInChI=1S/C20H22F3NO3S2/c1-4-29(5-2)11-12-9-10-28-17(12)16(25)15-13(7-6-8-14(15)29)24-18(26)19(3,27)20(21,22)23/h6-10,27H,4-5,11H2,1-3H3,(H,24,26)
InChIKeyUBOJETGTYGIBFA-UHFFFAOYSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 151975443) is N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CCS1(CC)Cc2ccsc2C(=O)c2c(NC(=O)C(C)(O)C(F)(F)F)cccc21.
What is the InChIKey of N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is UBOJETGTYGIBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3S2/c1-4-29(5-2)11-12-9-10-28-17(12)16(25)15-13(7-6-8-14(15)29)24-18(26)19(3,27)20(21,22)23/h6-10,27H,4-5,11H2,1-3H3,(H,24,26).
What are the key properties of N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 445.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-diethyl-10-oxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 151975443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).