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

C20H13ClF3NO3S2 — CID 23602672

IUPAC7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3NO3S2/c1-25(14-4-2-3-12(8-14)20(22,23)24)19(26)16-7-11-10-30(27,28)17-9-13(21)5-6-15(17)18(11)29-16/h2-9H,10H2,1H3
InChIKeyXOMABACBGXQLQO-UHFFFAOYSA-N
MW471.91 g/mol
LogP5.65
Rot. Bonds2

About 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602672) has the molecular formula C20H13ClF3NO3S2 and a molecular weight of 471.91 g/mol. Its IUPAC name is 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602672
Molecular FormulaC20H13ClF3NO3S2
Molecular Weight471.91 g/mol
Exact Mass471.00
IUPAC Name7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3NO3S2/c1-25(14-4-2-3-12(8-14)20(22,23)24)19(26)16-7-11-10-30(27,28)17-9-13(21)5-6-15(17)18(11)29-16/h2-9H,10H2,1H3
InChIKeyXOMABACBGXQLQO-UHFFFAOYSA-N
XLogP5.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602672) is 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide is CN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is XOMABACBGXQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO3S2/c1-25(14-4-2-3-12(8-14)20(22,23)24)19(26)16-7-11-10-30(27,28)17-9-13(21)5-6-15(17)18(11)29-16/h2-9H,10H2,1H3.
What are the key properties of 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 471.91 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).