2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

C23H23N3O5S — CID 651100

IUPAC2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIInChI=1S/C23H23N3O5S/c1-2-15-10-16-11-19-20(31-14-30-19)12-17(16)24-22(15)32-13-21(27)25-5-7-26(8-6-25)23(28)18-4-3-9-29-18/h3-4,9-12H,2,5-8,13-14H2,1H3
InChIKeyPHFUXUHGBAQHNM-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.20
Rot. Bonds5

About 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone

2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 651100) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID651100
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3
InChIInChI=1S/C23H23N3O5S/c1-2-15-10-16-11-19-20(31-14-30-19)12-17(16)24-22(15)32-13-21(27)25-5-7-26(8-6-25)23(28)18-4-3-9-29-18/h3-4,9-12H,2,5-8,13-14H2,1H3
InChIKeyPHFUXUHGBAQHNM-UHFFFAOYSA-N
XLogP3.20
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 651100) is 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is CCc1cc2cc3c(cc2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1)OCO3.
What is the InChIKey of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is PHFUXUHGBAQHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-2-15-10-16-11-19-20(31-14-30-19)12-17(16)24-22(15)32-13-21(27)25-5-7-26(8-6-25)23(28)18-4-3-9-29-18/h3-4,9-12H,2,5-8,13-14H2,1H3.
What are the key properties of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone?
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 453.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 651100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).