3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one

C27H36N2O2S — CID 515410

IUPAC3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one
SMILESCCN(CC)CCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCN(CC)CC)ccc1S2
InChIInChI=1S/C27H36N2O2S/c1-5-28(6-2)15-13-24(30)20-9-11-26-22(17-20)19-23-18-21(10-12-27(23)32-26)25(31)14-16-29(7-3)8-4/h9-12,17-18H,5-8,13-16,19H2,1-4H3
InChIKeyQVYVNEVMHNYYJN-UHFFFAOYSA-N
MW452.66 g/mol
LogP5.57
Rot. Bonds12

About 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one

3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one (PubChem CID 515410) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one
PubChem CID515410
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one
SMILESCCN(CC)CCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCN(CC)CC)ccc1S2
InChIInChI=1S/C27H36N2O2S/c1-5-28(6-2)15-13-24(30)20-9-11-26-22(17-20)19-23-18-21(10-12-27(23)32-26)25(31)14-16-29(7-3)8-4/h9-12,17-18H,5-8,13-16,19H2,1-4H3
InChIKeyQVYVNEVMHNYYJN-UHFFFAOYSA-N
XLogP5.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one?
The IUPAC name of 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one (CID 515410) is 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one.
What is the SMILES notation for 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one?
The canonical SMILES for 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one is CCN(CC)CCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCN(CC)CC)ccc1S2.
What is the InChIKey of 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one?
The InChIKey is QVYVNEVMHNYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-5-28(6-2)15-13-24(30)20-9-11-26-22(17-20)19-23-18-21(10-12-27(23)32-26)25(31)14-16-29(7-3)8-4/h9-12,17-18H,5-8,13-16,19H2,1-4H3.
What are the key properties of 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one?
3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one has a molecular weight of 452.66 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-1-[7-[3-(diethylamino)propanoyl]-9H-thioxanthen-2-yl]propan-1-one is sourced from PubChem (CID 515410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).