6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile

C18H19N3O4S — CID 1450753

IUPAC6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1OC
InChIInChI=1S/C18H19N3O4S/c1-23-15-8-12-7-13(10-19)18(20-14(12)9-16(15)24-2)26-11-17(22)21-3-5-25-6-4-21/h7-9H,3-6,11H2,1-2H3
InChIKeyVCXUNHIBBJKQGT-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.07
Rot. Bonds5

About 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile

6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile (PubChem CID 1450753) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile
PubChem CID1450753
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1OC
InChIInChI=1S/C18H19N3O4S/c1-23-15-8-12-7-13(10-19)18(20-14(12)9-16(15)24-2)26-11-17(22)21-3-5-25-6-4-21/h7-9H,3-6,11H2,1-2H3
InChIKeyVCXUNHIBBJKQGT-UHFFFAOYSA-N
XLogP2.07
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid isopropyl ester
CID 859504
2-(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 859517

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile?
The IUPAC name of 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile (CID 1450753) is 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile is COc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile?
The InChIKey is VCXUNHIBBJKQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-23-15-8-12-7-13(10-19)18(20-14(12)9-16(15)24-2)26-11-17(22)21-3-5-25-6-4-21/h7-9H,3-6,11H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile?
6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile has a molecular weight of 373.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 1450753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).