N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide

C20H14F3NO3S2 — CID 23602440

IUPACN-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3NO3S2/c1-24(14-6-4-5-13(10-14)20(21,22)23)19(25)16-9-12-11-29(26,27)17-8-3-2-7-15(17)18(12)28-16/h2-10H,11H2,1H3
InChIKeyJHYACVDHJLEHDS-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.00
Rot. Bonds2

About N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602440) has the molecular formula C20H14F3NO3S2 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602440
Molecular FormulaC20H14F3NO3S2
Molecular Weight437.46 g/mol
Exact Mass437.04
IUPAC NameN-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3NO3S2/c1-24(14-6-4-5-13(10-14)20(21,22)23)19(25)16-9-12-11-29(26,27)17-8-3-2-7-15(17)18(12)28-16/h2-10H,11H2,1H3
InChIKeyJHYACVDHJLEHDS-UHFFFAOYSA-N
XLogP5.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602440) is N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide is CN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is JHYACVDHJLEHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3S2/c1-24(14-6-4-5-13(10-14)20(21,22)23)19(25)16-9-12-11-29(26,27)17-8-3-2-7-15(17)18(12)28-16/h2-10H,11H2,1H3.
What are the key properties of N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).