[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate

C30H23F3N2O2S — CID 91507645

IUPAC[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate
SMILESCC(=O)Oc1ccsc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H23F3N2O2S/c1-19(36)37-26-13-14-38-27(26)18-34-23-10-5-9-21(16-23)28-22(15-20-7-3-2-4-8-20)17-35-29-24(28)11-6-12-25(29)30(31,32)33/h2-14,16-17,34H,15,18H2,1H3
InChIKeyOMKDYWQQLILUAB-UHFFFAOYSA-N
MW532.59 g/mol
LogP8.11
Rot. Bonds7

About [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate

[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate (PubChem CID 91507645) has the molecular formula C30H23F3N2O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate.

Molecular Properties

Compound Name[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate
PubChem CID91507645
Molecular FormulaC30H23F3N2O2S
Molecular Weight532.59 g/mol
Exact Mass532.14
IUPAC Name[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate
SMILESCC(=O)Oc1ccsc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H23F3N2O2S/c1-19(36)37-26-13-14-38-27(26)18-34-23-10-5-9-21(16-23)28-22(15-20-7-3-2-4-8-20)17-35-29-24(28)11-6-12-25(29)30(31,32)33/h2-14,16-17,34H,15,18H2,1H3
InChIKeyOMKDYWQQLILUAB-UHFFFAOYSA-N
XLogP8.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate?
The IUPAC name of [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate (CID 91507645) is [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate.
What is the SMILES notation for [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate?
The canonical SMILES for [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate is CC(=O)Oc1ccsc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate?
The InChIKey is OMKDYWQQLILUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O2S/c1-19(36)37-26-13-14-38-27(26)18-34-23-10-5-9-21(16-23)28-22(15-20-7-3-2-4-8-20)17-35-29-24(28)11-6-12-25(29)30(31,32)33/h2-14,16-17,34H,15,18H2,1H3.
What are the key properties of [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate?
[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate has a molecular weight of 532.59 g/mol, XLogP of 8.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate is sourced from PubChem (CID 91507645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).