methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate

C28H21NO2S — CID 73353813

IUPACmethyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate
SMILESCOC(=O)CSc1c(-c2ccc3ccccc3c2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C28H21NO2S/c1-31-25(30)18-32-28-26(20-10-3-2-4-11-20)23-13-7-8-14-24(23)29-27(28)22-16-15-19-9-5-6-12-21(19)17-22/h2-17H,18H2,1H3
InChIKeyXWKFQQPXGJQTGE-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.99
Rot. Bonds5

About methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate

methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate (PubChem CID 73353813) has the molecular formula C28H21NO2S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate
PubChem CID73353813
Molecular FormulaC28H21NO2S
Molecular Weight435.55 g/mol
Exact Mass435.13
IUPAC Namemethyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate
SMILESCOC(=O)CSc1c(-c2ccc3ccccc3c2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C28H21NO2S/c1-31-25(30)18-32-28-26(20-10-3-2-4-11-20)23-13-7-8-14-24(23)29-27(28)22-16-15-19-9-5-6-12-21(19)17-22/h2-17H,18H2,1H3
InChIKeyXWKFQQPXGJQTGE-UHFFFAOYSA-N
XLogP6.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2,4-diphenylquinolin-3-yl)sulfanylacetate
CID 73356894
methyl 2-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylacetate
CID 73347743
2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 139225732
methyl 2-[(5-naphthalen-2-yl-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 17198435
3-[2-(4-methoxyphenyl)-4-phenylquinolin-3-yl]sulfanylchromen-2-one
CID 73350860
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
ethane;9-naphthalen-2-yl-10-phenylanthracene
CID 91207825
9-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 58876197
2,3-bis(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 95560580
methyl 2-[2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoquinazolin-3-yl]oxyacetate
CID 661998
methyl 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanylacetate
CID 17415513
methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate
CID 112559696

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate?
The IUPAC name of methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate (CID 73353813) is methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate is COC(=O)CSc1c(-c2ccc3ccccc3c2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate?
The InChIKey is XWKFQQPXGJQTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO2S/c1-31-25(30)18-32-28-26(20-10-3-2-4-11-20)23-13-7-8-14-24(23)29-27(28)22-16-15-19-9-5-6-12-21(19)17-22/h2-17H,18H2,1H3.
What are the key properties of methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate?
methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate has a molecular weight of 435.55 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-naphthalen-2-yl-4-phenylquinolin-3-yl)sulfanylacetate is sourced from PubChem (CID 73353813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).