2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid

C20H15ClFNO3S — CID 145445866

IUPAC2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CCS(=O)c3ccc(Cl)cc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H15ClFNO3S/c1-11-20(14-6-7-27(26)18-5-2-12(21)8-15(14)18)16-9-13(22)3-4-17(16)23(11)10-19(24)25/h2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeyQFFBIVHSIRGECY-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.38
Rot. Bonds3

About 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 145445866) has the molecular formula C20H15ClFNO3S and a molecular weight of 403.86 g/mol. Its IUPAC name is 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID145445866
Molecular FormulaC20H15ClFNO3S
Molecular Weight403.86 g/mol
Exact Mass403.04
IUPAC Name2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(C2=CCS(=O)c3ccc(Cl)cc32)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H15ClFNO3S/c1-11-20(14-6-7-27(26)18-5-2-12(21)8-15(14)18)16-9-13(22)3-4-17(16)23(11)10-19(24)25/h2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeyQFFBIVHSIRGECY-UHFFFAOYSA-N
XLogP4.38
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid (CID 145445866) is 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(C2=CCS(=O)c3ccc(Cl)cc32)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is QFFBIVHSIRGECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO3S/c1-11-20(14-6-7-27(26)18-5-2-12(21)8-15(14)18)16-9-13(22)3-4-17(16)23(11)10-19(24)25/h2-6,8-9H,7,10H2,1H3,(H,24,25).
What are the key properties of 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 403.86 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-chloro-1-oxo-2H-thiochromen-4-yl)-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 145445866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).