1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone

C21H21NO4S — CID 2241161

IUPAC1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
SMILESCOc1ccc2c(C)cc(SCC(=O)c3ccc(OC)c(OC)c3)nc2c1
InChIInChI=1S/C21H21NO4S/c1-13-9-21(22-17-11-15(24-2)6-7-16(13)17)27-12-18(23)14-5-8-19(25-3)20(10-14)26-4/h5-11H,12H2,1-4H3
InChIKeyMGTTVVICLBCCIU-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.54
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 2241161) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
PubChem CID2241161
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone
SMILESCOc1ccc2c(C)cc(SCC(=O)c3ccc(OC)c(OC)c3)nc2c1
InChIInChI=1S/C21H21NO4S/c1-13-9-21(22-17-11-15(24-2)6-7-16(13)17)27-12-18(23)14-5-8-19(25-3)20(10-14)26-4/h5-11H,12H2,1-4H3
InChIKeyMGTTVVICLBCCIU-UHFFFAOYSA-N
XLogP4.54
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone (CID 2241161) is 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone is COc1ccc2c(C)cc(SCC(=O)c3ccc(OC)c(OC)c3)nc2c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is MGTTVVICLBCCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-9-21(22-17-11-15(24-2)6-7-16(13)17)27-12-18(23)14-5-8-19(25-3)20(10-14)26-4/h5-11H,12H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 383.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(7-methoxy-4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 2241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).