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

C25H21NO3S — CID 73347743

IUPACmethyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate
SMILESCOC(=O)CSc1c(-c2ccc(OC)cc2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H21NO3S/c1-28-19-14-12-18(13-15-19)24-25(30-16-22(27)29-2)23(17-8-4-3-5-9-17)20-10-6-7-11-21(20)26-24/h3-15H,16H2,1-2H3
InChIKeyBPSYUKZKWWGYIW-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.84
Rot. Bonds6

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

methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate (PubChem CID 73347743) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate
PubChem CID73347743
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate
SMILESCOC(=O)CSc1c(-c2ccc(OC)cc2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H21NO3S/c1-28-19-14-12-18(13-15-19)24-25(30-16-22(27)29-2)23(17-8-4-3-5-9-17)20-10-6-7-11-21(20)26-24/h3-15H,16H2,1-2H3
InChIKeyBPSYUKZKWWGYIW-UHFFFAOYSA-N
XLogP5.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,4-diphenylquinolin-3-yl)sulfanylacetate
CID 73356894
methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate
CID 73353813
2,3-bis(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 95560580
2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139225732
3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one
CID 73350860
1-[4-(4-methoxyphenyl)-2-methylquinolin-3-yl]ethanone
CID 672266
methyl 2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 4826303
methyl 3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxylate
CID 10781962
2-(4-methoxyphenyl)-3-methyl-N-propan-2-ylquinoline-4-carboxamide
CID 896971
2-(4-methoxyphenyl)-3,4-dimethylquinoline;hydrochloride
CID 42918992
2-(4-methoxyphenyl)-3-methyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 3308982
2-(4-methoxyphenyl)-3-piperidin-1-ylquinoline-4-carboxylic acid
CID 16643828

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate (CID 73347743) is methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate is COC(=O)CSc1c(-c2ccc(OC)cc2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
The InChIKey is BPSYUKZKWWGYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-28-19-14-12-18(13-15-19)24-25(30-16-22(27)29-2)23(17-8-4-3-5-9-17)20-10-6-7-11-21(20)26-24/h3-15H,16H2,1-2H3.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate?
methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate has a molecular weight of 415.51 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate is sourced from PubChem (CID 73347743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).