methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate

C24H18BrNO2S — CID 73349300

IUPACmethyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate
SMILESCOC(=O)CSc1c(-c2ccc(Br)cc2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H18BrNO2S/c1-28-21(27)15-29-24-22(16-7-3-2-4-8-16)19-9-5-6-10-20(19)26-23(24)17-11-13-18(25)14-12-17/h2-14H,15H2,1H3
InChIKeyUMSPEHNYEPTXQN-UHFFFAOYSA-N
MW464.38 g/mol
LogP6.60
Rot. Bonds5

About methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate

methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate (PubChem CID 73349300) has the molecular formula C24H18BrNO2S and a molecular weight of 464.38 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate
PubChem CID73349300
Molecular FormulaC24H18BrNO2S
Molecular Weight464.38 g/mol
Exact Mass463.02
IUPAC Namemethyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate
SMILESCOC(=O)CSc1c(-c2ccc(Br)cc2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C24H18BrNO2S/c1-28-21(27)15-29-24-22(16-7-3-2-4-8-16)19-9-5-6-10-20(19)26-23(24)17-11-13-18(25)14-12-17/h2-14H,15H2,1H3
InChIKeyUMSPEHNYEPTXQN-UHFFFAOYSA-N
XLogP6.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate (CID 73349300) is methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate is COC(=O)CSc1c(-c2ccc(Br)cc2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
The InChIKey is UMSPEHNYEPTXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO2S/c1-28-21(27)15-29-24-22(16-7-3-2-4-8-16)19-9-5-6-10-20(19)26-23(24)17-11-13-18(25)14-12-17/h2-14H,15H2,1H3.
What are the key properties of methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate has a molecular weight of 464.38 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenyl)-4-phenylquinolin-3-yl]sulfanylacetate is sourced from PubChem (CID 73349300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).