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

C23H21N3O2S — CID 3878372

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIInChI=1S/C23H21N3O2S/c1-2-19-24-21-16-10-4-6-12-18(16)28-22(21)23(25-19)29-14-20(27)26-13-7-9-15-8-3-5-11-17(15)26/h3-6,8,10-12H,2,7,9,13-14H2,1H3
InChIKeyDONFASZEPYXVMK-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.01
Rot. Bonds4

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone (PubChem CID 3878372) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
PubChem CID3878372
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIInChI=1S/C23H21N3O2S/c1-2-19-24-21-16-10-4-6-12-18(16)28-22(21)23(25-19)29-14-20(27)26-13-7-9-15-8-3-5-11-17(15)26/h3-6,8,10-12H,2,7,9,13-14H2,1H3
InChIKeyDONFASZEPYXVMK-UHFFFAOYSA-N
XLogP5.01
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone (CID 3878372) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[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-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
The InChIKey is DONFASZEPYXVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-19-24-21-16-10-4-6-12-18(16)28-22(21)23(25-19)29-14-20(27)26-13-7-9-15-8-3-5-11-17(15)26/h3-6,8,10-12H,2,7,9,13-14H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone has a molecular weight of 403.51 g/mol, XLogP of 5.01, 4 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-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone is sourced from PubChem (CID 3878372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).