3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide

C25H28FN3O2S — CID 155418490

IUPAC3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide
SMILESCC1CCc2c(ccc(-c3cnn(C4CCCS(=O)C4)c3)c2Oc2ccc(F)cc2)N1C
InChIInChI=1S/C25H28FN3O2S/c1-17-5-10-23-24(28(17)2)12-11-22(25(23)31-21-8-6-19(26)7-9-21)18-14-27-29(15-18)20-4-3-13-32(30)16-20/h6-9,11-12,14-15,17,20H,3-5,10,13,16H2,1-2H3
InChIKeyPIZYCGKFXFZUMP-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.34
Rot. Bonds4

About 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide

3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide (PubChem CID 155418490) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide.

Molecular Properties

Compound Name3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide
PubChem CID155418490
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide
SMILESCC1CCc2c(ccc(-c3cnn(C4CCCS(=O)C4)c3)c2Oc2ccc(F)cc2)N1C
InChIInChI=1S/C25H28FN3O2S/c1-17-5-10-23-24(28(17)2)12-11-22(25(23)31-21-8-6-19(26)7-9-21)18-14-27-29(15-18)20-4-3-13-32(30)16-20/h6-9,11-12,14-15,17,20H,3-5,10,13,16H2,1-2H3
InChIKeyPIZYCGKFXFZUMP-UHFFFAOYSA-N
XLogP5.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide?
The IUPAC name of 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide (CID 155418490) is 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide.
What is the SMILES notation for 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide?
The canonical SMILES for 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide is CC1CCc2c(ccc(-c3cnn(C4CCCS(=O)C4)c3)c2Oc2ccc(F)cc2)N1C.
What is the InChIKey of 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide?
The InChIKey is PIZYCGKFXFZUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-17-5-10-23-24(28(17)2)12-11-22(25(23)31-21-8-6-19(26)7-9-21)18-14-27-29(15-18)20-4-3-13-32(30)16-20/h6-9,11-12,14-15,17,20H,3-5,10,13,16H2,1-2H3.
What are the key properties of 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide?
3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide has a molecular weight of 453.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide is sourced from PubChem (CID 155418490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).