N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C18H11ClFNO3S2 — CID 23602383

IUPACN-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C18H11ClFNO3S2/c19-13-8-11(5-6-14(13)20)21-18(22)15-7-10-9-26(23,24)16-4-2-1-3-12(16)17(10)25-15/h1-8H,9H2,(H,21,22)
InChIKeyJZYNIAZBPAAQML-UHFFFAOYSA-N
MW407.88 g/mol
LogP4.75
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602383) has the molecular formula C18H11ClFNO3S2 and a molecular weight of 407.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602383
Molecular FormulaC18H11ClFNO3S2
Molecular Weight407.88 g/mol
Exact Mass406.99
IUPAC NameN-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C18H11ClFNO3S2/c19-13-8-11(5-6-14(13)20)21-18(22)15-7-10-9-26(23,24)16-4-2-1-3-12(16)17(10)25-15/h1-8H,9H2,(H,21,22)
InChIKeyJZYNIAZBPAAQML-UHFFFAOYSA-N
XLogP4.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602383) is N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is JZYNIAZBPAAQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFNO3S2/c19-13-8-11(5-6-14(13)20)21-18(22)15-7-10-9-26(23,24)16-4-2-1-3-12(16)17(10)25-15/h1-8H,9H2,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 407.88 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).