4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C21H17F3N2O3S2 — CID 123831196

IUPAC4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1nc2ccc(O)c(-c3ccc(S(=O)(=O)NCCC(F)(F)F)cc3)c2c2ccsc12
InChIInChI=1S/C21H17F3N2O3S2/c1-12-20-15(8-11-30-20)19-16(26-12)6-7-17(27)18(19)13-2-4-14(5-3-13)31(28,29)25-10-9-21(22,23)24/h2-8,11,25,27H,9-10H2,1H3
InChIKeyVYKPPRZZDLHXJX-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.36
Rot. Bonds5

About 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 123831196) has the molecular formula C21H17F3N2O3S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID123831196
Molecular FormulaC21H17F3N2O3S2
Molecular Weight466.51 g/mol
Exact Mass466.06
IUPAC Name4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCc1nc2ccc(O)c(-c3ccc(S(=O)(=O)NCCC(F)(F)F)cc3)c2c2ccsc12
InChIInChI=1S/C21H17F3N2O3S2/c1-12-20-15(8-11-30-20)19-16(26-12)6-7-17(27)18(19)13-2-4-14(5-3-13)31(28,29)25-10-9-21(22,23)24/h2-8,11,25,27H,9-10H2,1H3
InChIKeyVYKPPRZZDLHXJX-UHFFFAOYSA-N
XLogP5.36
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 123831196) is 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is Cc1nc2ccc(O)c(-c3ccc(S(=O)(=O)NCCC(F)(F)F)cc3)c2c2ccsc12.
What is the InChIKey of 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is VYKPPRZZDLHXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S2/c1-12-20-15(8-11-30-20)19-16(26-12)6-7-17(27)18(19)13-2-4-14(5-3-13)31(28,29)25-10-9-21(22,23)24/h2-8,11,25,27H,9-10H2,1H3.
What are the key properties of 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 466.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-hydroxy-4-methylthieno[2,3-c]quinolin-9-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 123831196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).