N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide

C22H20N2O4S — CID 3208304

IUPACN-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(C)=O)c1)OCO3
InChIInChI=1S/C22H20N2O4S/c1-3-14-7-16-9-19-20(28-12-27-19)10-18(16)24-22(14)29-11-21(26)23-17-6-4-5-15(8-17)13(2)25/h4-10H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyHGHKKRWKKXACDU-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.46
Rot. Bonds6

About N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide

N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide (PubChem CID 3208304) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
PubChem CID3208304
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(C)=O)c1)OCO3
InChIInChI=1S/C22H20N2O4S/c1-3-14-7-16-9-19-20(28-12-27-19)10-18(16)24-22(14)29-11-21(26)23-17-6-4-5-15(8-17)13(2)25/h4-10H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyHGHKKRWKKXACDU-UHFFFAOYSA-N
XLogP4.46
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide (CID 3208304) is N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide is CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(C)=O)c1)OCO3.
What is the InChIKey of N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
The InChIKey is HGHKKRWKKXACDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-3-14-7-16-9-19-20(28-12-27-19)10-18(16)24-22(14)29-11-21(26)23-17-6-4-5-15(8-17)13(2)25/h4-10H,3,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide has a molecular weight of 408.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 3208304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).