2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone

C25H32N2O2S — CID 515409

IUPAC2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone
SMILESCCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1S2
InChIInChI=1S/C25H32N2O2S/c1-5-26(6-2)16-22(28)18-9-11-24-20(13-18)15-21-14-19(10-12-25(21)30-24)23(29)17-27(7-3)8-4/h9-14H,5-8,15-17H2,1-4H3
InChIKeyHEWLEQCGRATWEC-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.79
Rot. Bonds10

About 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone

2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone (PubChem CID 515409) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone
PubChem CID515409
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone
SMILESCCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1S2
InChIInChI=1S/C25H32N2O2S/c1-5-26(6-2)16-22(28)18-9-11-24-20(13-18)15-21-14-19(10-12-25(21)30-24)23(29)17-27(7-3)8-4/h9-14H,5-8,15-17H2,1-4H3
InChIKeyHEWLEQCGRATWEC-UHFFFAOYSA-N
XLogP4.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone?
The IUPAC name of 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone (CID 515409) is 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone.
What is the SMILES notation for 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone?
The canonical SMILES for 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone is CCN(CC)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(CC)CC)ccc1S2.
What is the InChIKey of 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone?
The InChIKey is HEWLEQCGRATWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-5-26(6-2)16-22(28)18-9-11-24-20(13-18)15-21-14-19(10-12-25(21)30-24)23(29)17-27(7-3)8-4/h9-14H,5-8,15-17H2,1-4H3.
What are the key properties of 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone?
2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone has a molecular weight of 424.61 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[7-[2-(diethylamino)acetyl]-9H-thioxanthen-2-yl]ethanone is sourced from PubChem (CID 515409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).