7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

C12H6ClFO2S2 — CID 137369740

IUPAC7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)c(Cl)cc1SC2
InChIInChI=1S/C12H6ClFO2S2/c13-7-3-9-6(2-8(7)14)11-5(4-17-9)1-10(18-11)12(15)16/h1-3H,4H2,(H,15,16)
InChIKeyYTXNUIAORASVLO-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.51
Rot. Bonds1

About 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (PubChem CID 137369740) has the molecular formula C12H6ClFO2S2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
PubChem CID137369740
Molecular FormulaC12H6ClFO2S2
Molecular Weight300.76 g/mol
Exact Mass299.95
IUPAC Name7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)c(Cl)cc1SC2
InChIInChI=1S/C12H6ClFO2S2/c13-7-3-9-6(2-8(7)14)11-5(4-17-9)1-10(18-11)12(15)16/h1-3H,4H2,(H,15,16)
InChIKeyYTXNUIAORASVLO-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The IUPAC name of 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (CID 137369740) is 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The canonical SMILES for 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1cc(F)c(Cl)cc1SC2.
What is the InChIKey of 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The InChIKey is YTXNUIAORASVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFO2S2/c13-7-3-9-6(2-8(7)14)11-5(4-17-9)1-10(18-11)12(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid has a molecular weight of 300.76 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is sourced from PubChem (CID 137369740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).