1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

C22H21N5OS — CID 2889424

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCCn1c2ccccc2c2nnc(SCC(=O)N3CCCc4ccccc43)nc21
InChIInChI=1S/C22H21N5OS/c1-2-26-18-12-6-4-10-16(18)20-21(26)23-22(25-24-20)29-14-19(28)27-13-7-9-15-8-3-5-11-17(15)27/h3-6,8,10-12H,2,7,9,13-14H2,1H3
InChIKeyPCIIWHLPXPNTAB-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.07
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 2889424) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
PubChem CID2889424
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
SMILESCCn1c2ccccc2c2nnc(SCC(=O)N3CCCc4ccccc43)nc21
InChIInChI=1S/C22H21N5OS/c1-2-26-18-12-6-4-10-16(18)20-21(26)23-22(25-24-20)29-14-19(28)27-13-7-9-15-8-3-5-11-17(15)27/h3-6,8,10-12H,2,7,9,13-14H2,1H3
InChIKeyPCIIWHLPXPNTAB-UHFFFAOYSA-N
XLogP4.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 2889424) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is CCn1c2ccccc2c2nnc(SCC(=O)N3CCCc4ccccc43)nc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
The InChIKey is PCIIWHLPXPNTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-2-26-18-12-6-4-10-16(18)20-21(26)23-22(25-24-20)29-14-19(28)27-13-7-9-15-8-3-5-11-17(15)27/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-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 403.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2889424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).