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

C23H25N3O3S — CID 651605

IUPAC2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCc1cc2cc(C)ccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H25N3O3S/c1-3-17-14-18-13-16(2)6-7-19(18)24-22(17)30-15-21(27)25-8-10-26(11-9-25)23(28)20-5-4-12-29-20/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyAPSSFIJWPBHHMP-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.78
Rot. Bonds5

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

2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 651605) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID651605
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCc1cc2cc(C)ccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H25N3O3S/c1-3-17-14-18-13-16(2)6-7-19(18)24-22(17)30-15-21(27)25-8-10-26(11-9-25)23(28)20-5-4-12-29-20/h4-7,12-14H,3,8-11,15H2,1-2H3
InChIKeyAPSSFIJWPBHHMP-UHFFFAOYSA-N
XLogP3.78
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 651605) is 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is CCc1cc2cc(C)ccc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is APSSFIJWPBHHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-17-14-18-13-16(2)6-7-19(18)24-22(17)30-15-21(27)25-8-10-26(11-9-25)23(28)20-5-4-12-29-20/h4-7,12-14H,3,8-11,15H2,1-2H3.
What are the key properties of 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-6-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 651605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).