7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

C18H17N3O3S — CID 1450600

IUPAC7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3
InChIInChI=1S/C18H17N3O3S/c19-10-13-7-12-8-15-16(24-6-5-23-15)9-14(12)20-18(13)25-11-17(22)21-3-1-2-4-21/h7-9H,1-6,11H2
InChIKeyWLKZPZXCBHPBJS-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.59
Rot. Bonds3

About 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (PubChem CID 1450600) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.

Molecular Properties

Compound Name7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
PubChem CID1450600
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3
InChIInChI=1S/C18H17N3O3S/c19-10-13-7-12-8-15-16(24-6-5-23-15)9-14(12)20-18(13)25-11-17(22)21-3-1-2-4-21/h7-9H,1-6,11H2
InChIKeyWLKZPZXCBHPBJS-UHFFFAOYSA-N
XLogP2.59
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile with MolForge

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Related Compounds

2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1086288
6-[[2-(4-Morpholinyl)-2-oxoethyl]thio]-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 1450725
7-(2-Oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 1433869
6,7-Dimethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 1450753
2-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-6-ethoxy-quinoline-3-carbonitrile
CID 645085
7-Ethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 648826
7-Ethoxy-2-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-quinoline-3-carbonitrile
CID 648869
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid ethyl ester
CID 649622
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid cyclohexyl ester
CID 650077
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid methyl ester
CID 651585
(8-Methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-ylsulfanyl)-acetic acid methyl ester
CID 655508
2-[(7-Ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester
CID 855567

Frequently Asked Questions

What is the IUPAC name of 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The IUPAC name of 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (CID 1450600) is 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.
What is the SMILES notation for 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The canonical SMILES for 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3.
What is the InChIKey of 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The InChIKey is WLKZPZXCBHPBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c19-10-13-7-12-8-15-16(24-6-5-23-15)9-14(12)20-18(13)25-11-17(22)21-3-1-2-4-21/h7-9H,1-6,11H2.
What are the key properties of 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile has a molecular weight of 355.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is sourced from PubChem (CID 1450600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).