N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide

C22H27N3O3S — CID 87937227

IUPACN-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide
SMILESCCN(CC)CCNc1c(CNC=O)ccc2sc3ccc(OC)cc3c(=O)c12
InChIInChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-21-15(13-23-14-26)6-8-19-20(21)22(27)17-12-16(28-3)7-9-18(17)29-19/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
InChIKeyONSZQWIBJMYVJJ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.42
Rot. Bonds10

About N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide

N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide (PubChem CID 87937227) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide
PubChem CID87937227
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide
SMILESCCN(CC)CCNc1c(CNC=O)ccc2sc3ccc(OC)cc3c(=O)c12
InChIInChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-21-15(13-23-14-26)6-8-19-20(21)22(27)17-12-16(28-3)7-9-18(17)29-19/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
InChIKeyONSZQWIBJMYVJJ-UHFFFAOYSA-N
XLogP3.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide?
The IUPAC name of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide (CID 87937227) is N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide.
What is the SMILES notation for N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide?
The canonical SMILES for N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide is CCN(CC)CCNc1c(CNC=O)ccc2sc3ccc(OC)cc3c(=O)c12.
What is the InChIKey of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide?
The InChIKey is ONSZQWIBJMYVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-21-15(13-23-14-26)6-8-19-20(21)22(27)17-12-16(28-3)7-9-18(17)29-19/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26).
What are the key properties of N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide?
N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide has a molecular weight of 413.54 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(diethylamino)ethylamino]-7-methoxy-9-oxothioxanthen-2-yl]methyl]formamide is sourced from PubChem (CID 87937227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).