7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

C18H17N3O4S — CID 1450611

IUPAC7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCCO3
InChIInChI=1S/C18H17N3O4S/c19-10-13-7-12-8-15-16(25-6-5-24-15)9-14(12)20-18(13)26-11-17(22)21-1-3-23-4-2-21/h7-9H,1-6,11H2
InChIKeyZRBRSYCHHCEONI-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.83
Rot. Bonds3

About 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (PubChem CID 1450611) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.

Molecular Properties

Compound Name7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
PubChem CID1450611
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCCO3
InChIInChI=1S/C18H17N3O4S/c19-10-13-7-12-8-15-16(25-6-5-24-15)9-14(12)20-18(13)26-11-17(22)21-1-3-23-4-2-21/h7-9H,1-6,11H2
InChIKeyZRBRSYCHHCEONI-UHFFFAOYSA-N
XLogP1.83
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The IUPAC name of 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (CID 1450611) is 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.
What is the SMILES notation for 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The canonical SMILES for 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCCO3.
What is the InChIKey of 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The InChIKey is ZRBRSYCHHCEONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c19-10-13-7-12-8-15-16(25-6-5-24-15)9-14(12)20-18(13)26-11-17(22)21-1-3-23-4-2-21/h7-9H,1-6,11H2.
What are the key properties of 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile has a molecular weight of 371.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is sourced from PubChem (CID 1450611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).