4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one

C18H10F3NO3S — CID 166464994

IUPAC4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
SMILESCn1c(=O)c(C(=O)C(F)(F)F)c(O)c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C18H10F3NO3S/c1-22-13-10(14(23)12(17(22)25)16(24)18(19,20)21)7-6-9-8-4-2-3-5-11(8)26-15(9)13/h2-7,23H,1H3
InChIKeyPSRQGWIAYIKKFW-UHFFFAOYSA-N
MW377.34 g/mol
LogP4.36
Rot. Bonds1

About 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one

4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one (PubChem CID 166464994) has the molecular formula C18H10F3NO3S and a molecular weight of 377.34 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
PubChem CID166464994
Molecular FormulaC18H10F3NO3S
Molecular Weight377.34 g/mol
Exact Mass377.03
IUPAC Name4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
SMILESCn1c(=O)c(C(=O)C(F)(F)F)c(O)c2ccc3c4ccccc4sc3c21
InChIInChI=1S/C18H10F3NO3S/c1-22-13-10(14(23)12(17(22)25)16(24)18(19,20)21)7-6-9-8-4-2-3-5-11(8)26-15(9)13/h2-7,23H,1H3
InChIKeyPSRQGWIAYIKKFW-UHFFFAOYSA-N
XLogP4.36
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
The IUPAC name of 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one (CID 166464994) is 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
The canonical SMILES for 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one is Cn1c(=O)c(C(=O)C(F)(F)F)c(O)c2ccc3c4ccccc4sc3c21.
What is the InChIKey of 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
The InChIKey is PSRQGWIAYIKKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3NO3S/c1-22-13-10(14(23)12(17(22)25)16(24)18(19,20)21)7-6-9-8-4-2-3-5-11(8)26-15(9)13/h2-7,23H,1H3.
What are the key properties of 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one?
4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one has a molecular weight of 377.34 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one is sourced from PubChem (CID 166464994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).