2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide

C17H14F3NO3S — CID 159200098

IUPAC2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide
SMILESO=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)CS(=O)(=O)CC2
InChIInChI=1S/C17H14F3NO3S/c18-13-6-15(19)14(16(20)7-13)8-21-17(22)11-2-1-10-3-4-25(23,24)9-12(10)5-11/h1-2,5-7H,3-4,8-9H2,(H,21,22)
InChIKeyFOLCYIHUQYAOHM-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.50
Rot. Bonds3

About 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide

2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide (PubChem CID 159200098) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide.

Molecular Properties

Compound Name2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide
PubChem CID159200098
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide
SMILESO=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)CS(=O)(=O)CC2
InChIInChI=1S/C17H14F3NO3S/c18-13-6-15(19)14(16(20)7-13)8-21-17(22)11-2-1-10-3-4-25(23,24)9-12(10)5-11/h1-2,5-7H,3-4,8-9H2,(H,21,22)
InChIKeyFOLCYIHUQYAOHM-UHFFFAOYSA-N
XLogP2.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-chromene-6-carboxamide
CID 160622658
3-cyclopropyl-1-[(3,5-difluorophenyl)methyl]-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502804
5-N-[(2,4,6-trifluorophenyl)methyl]pyridine-2,5-dicarboxamide
CID 169100410
2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579222
N-[(2,4,6-trifluorophenyl)methyl]acetamide
CID 110477322
1-[(3,5-difluorophenyl)methyl]-3-fluoro-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 146592779
2-(cyanomethyl)-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 146579035
4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745334
2-methyl-4-(2-phenylacetyl)-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 146525594
1-[(3,5-difluorophenyl)methyl]-3-methyl-2-oxo-6-N-[(2,4,6-trifluorophenyl)methyl]indole-3,6-dicarboxamide
CID 142502484
N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9100118
3-[(4-aminophenyl)methyl-methylamino]-4-[1-[formyl(methyl)amino]ethyl]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
CID 166997504

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide?
The IUPAC name of 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide (CID 159200098) is 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide.
What is the SMILES notation for 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide?
The canonical SMILES for 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide is O=C(NCc1c(F)cc(F)cc1F)c1ccc2c(c1)CS(=O)(=O)CC2.
What is the InChIKey of 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide?
The InChIKey is FOLCYIHUQYAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c18-13-6-15(19)14(16(20)7-13)8-21-17(22)11-2-1-10-3-4-25(23,24)9-12(10)5-11/h1-2,5-7H,3-4,8-9H2,(H,21,22).
What are the key properties of 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide?
2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide has a molecular weight of 369.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isothiochromene-7-carboxamide is sourced from PubChem (CID 159200098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).