1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone

C22H19N3O2S — CID 663905

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIInChI=1S/C22H19N3O2S/c1-14-23-20-16-9-3-5-11-18(16)27-21(20)22(24-14)28-13-19(26)25-12-6-8-15-7-2-4-10-17(15)25/h2-5,7,9-11H,6,8,12-13H2,1H3
InChIKeyWTUOQLDPMLZYGH-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.76
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 663905) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
PubChem CID663905
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIInChI=1S/C22H19N3O2S/c1-14-23-20-16-9-3-5-11-18(16)27-21(20)22(24-14)28-13-19(26)25-12-6-8-15-7-2-4-10-17(15)25/h2-5,7,9-11H,6,8,12-13H2,1H3
InChIKeyWTUOQLDPMLZYGH-UHFFFAOYSA-N
XLogP4.76
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 663905) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
The InChIKey is WTUOQLDPMLZYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-14-23-20-16-9-3-5-11-18(16)27-21(20)22(24-14)28-13-19(26)25-12-6-8-15-7-2-4-10-17(15)25/h2-5,7,9-11H,6,8,12-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 389.48 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 663905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).