3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide

C17H14F3NO6S2 — CID 22010012

IUPAC3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)(O)C(F)(F)F)S(=O)(=O)Cc1ccsc1C2=O
InChIInChI=1S/C17H14F3NO6S2/c1-16(24,17(18,19)20)15(23)21-10-6-12-9(5-11(10)27-2)13(22)14-8(3-4-28-14)7-29(12,25)26/h3-6,24H,7H2,1-2H3,(H,21,23)
InChIKeyNXOMXSZBIMZOEC-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.53
Rot. Bonds3

About 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide

3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide (PubChem CID 22010012) has the molecular formula C17H14F3NO6S2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide
PubChem CID22010012
Molecular FormulaC17H14F3NO6S2
Molecular Weight449.43 g/mol
Exact Mass449.02
IUPAC Name3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide
SMILESCOc1cc2c(cc1NC(=O)C(C)(O)C(F)(F)F)S(=O)(=O)Cc1ccsc1C2=O
InChIInChI=1S/C17H14F3NO6S2/c1-16(24,17(18,19)20)15(23)21-10-6-12-9(5-11(10)27-2)13(22)14-8(3-4-28-14)7-29(12,25)26/h3-6,24H,7H2,1-2H3,(H,21,23)
InChIKeyNXOMXSZBIMZOEC-UHFFFAOYSA-N
XLogP2.53
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide with MolForge

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Related Compounds

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
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;(2S)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)propanamide
CID 11205137
N-(11,11-dioxo-3-oxa-6,11λ6-dithiatetracyclo[10.4.0.02,4.05,9]hexadeca-1(16),5(9),7,12,14-pentaen-16-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 142988823
2,2-dimethyl-3-oxo-N-(5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-9-yl)butanamide
CID 87601725
N-[2,3-dichloro-4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18547014
N-[2-bromo-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621238
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-(2-phenylphenyl)propanamide
CID 10590975
(2R)-N-[2-chloro-4-ethylsulfonyl-3-(4-methylpiperazin-1-yl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 10115319
3,3,3-trifluoro-2-hydroxy-2-methyl-N-[4-(1,3-thiazol-2-ylsulfonyl)phenyl]propanamide
CID 10547789
N-(2-chlorophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287271
N-(5-bromo-2-methoxyphenyl)-2-fluoro-2-methylpropanamide
CID 143251250
N-(2,3-dichloro-4-sulfanylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 23439412

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide (CID 22010012) is 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide is COc1cc2c(cc1NC(=O)C(C)(O)C(F)(F)F)S(=O)(=O)Cc1ccsc1C2=O.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide?
The InChIKey is NXOMXSZBIMZOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO6S2/c1-16(24,17(18,19)20)15(23)21-10-6-12-9(5-11(10)27-2)13(22)14-8(3-4-28-14)7-29(12,25)26/h3-6,24H,7H2,1-2H3,(H,21,23).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide?
3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide has a molecular weight of 449.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-N-(8-methoxy-5,5,10-trioxo-4H-thieno[3,2-c][1]benzothiepin-7-yl)-2-methylpropanamide is sourced from PubChem (CID 22010012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).