2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C23H25N3O5S — CID 1171949

IUPAC2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cc2cc(C)c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc2cc1OC
InChIInChI=1S/C23H25N3O5S/c1-15-11-16-12-19(29-2)20(30-3)13-17(16)24-22(15)32-14-21(27)25-6-8-26(9-7-25)23(28)18-5-4-10-31-18/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyWCFUYXTWYRYOMI-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.23
Rot. Bonds6

About 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 1171949) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID1171949
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1cc2cc(C)c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc2cc1OC
InChIInChI=1S/C23H25N3O5S/c1-15-11-16-12-19(29-2)20(30-3)13-17(16)24-22(15)32-14-21(27)25-6-8-26(9-7-25)23(28)18-5-4-10-31-18/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyWCFUYXTWYRYOMI-UHFFFAOYSA-N
XLogP3.23
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 1171949) is 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is COc1cc2cc(C)c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc2cc1OC.
What is the InChIKey of 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is WCFUYXTWYRYOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-11-16-12-19(29-2)20(30-3)13-17(16)24-22(15)32-14-21(27)25-6-8-26(9-7-25)23(28)18-5-4-10-31-18/h4-5,10-13H,6-9,14H2,1-3H3.
What are the key properties of 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 455.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1171949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).