6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane

C25H42N4OS — CID 142807817

IUPAC6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane
SMILESCC.CC.CC.CCN(CC)CCNc1ccc(CN)c2sc3ccncc3c(=O)c12
InChIInChI=1S/C19H24N4OS.3C2H6/c1-3-23(4-2)10-9-22-15-6-5-13(11-20)19-17(15)18(24)14-12-21-8-7-16(14)25-19;3*1-2/h5-8,12,22H,3-4,9-11,20H2,1-2H3;3*1-2H3
InChIKeyJDBHEYTXATZNEA-UHFFFAOYSA-N
MW446.71 g/mol
LogP6.10
Rot. Bonds7

About 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane

6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane (PubChem CID 142807817) has the molecular formula C25H42N4OS and a molecular weight of 446.71 g/mol. Its IUPAC name is 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane.

Molecular Properties

Compound Name6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane
PubChem CID142807817
Molecular FormulaC25H42N4OS
Molecular Weight446.71 g/mol
Exact Mass446.31
IUPAC Name6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane
SMILESCC.CC.CC.CCN(CC)CCNc1ccc(CN)c2sc3ccncc3c(=O)c12
InChIInChI=1S/C19H24N4OS.3C2H6/c1-3-23(4-2)10-9-22-15-6-5-13(11-20)19-17(15)18(24)14-12-21-8-7-16(14)25-19;3*1-2/h5-8,12,22H,3-4,9-11,20H2,1-2H3;3*1-2H3
InChIKeyJDBHEYTXATZNEA-UHFFFAOYSA-N
XLogP6.10
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.71
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-b]pyridin-10-one
CID 59114351
N-[[6-[2-(diethylamino)ethylamino]-5-oxothiochromeno[2,3-c]pyridin-9-yl]methyl]methanesulfonamide
CID 59114371
1-[2-(diethylamino)ethylamino]-4-methylthioxanthen-9-one chloride
CID 5351142
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl](113C)methyl]methane(15N)sulfonamide
CID 10342947
N-[[6-[2-(diethylamino)ethylamino]-5-oxothiochromeno[2,3-b]pyridin-9-yl]methyl]formamide
CID 59114365
N-[[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-2-methoxybenzenesulfonamide
CID 22915332
[benzenesulfonyl-[2-[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]ethyl]amino] methanesulfonate
CID 56988541
1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 23618429
N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
CID 22915330
1-[2-(diethylamino)ethylamino]-7-methoxythioxanthen-9-one
CID 22915306
1-[2-[ethyl(2-hydroxypropan-2-yl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 11954300
1-[2-[butyl(2-hydroxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
CID 54601123

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane?
The IUPAC name of 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane (CID 142807817) is 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane.
What is the SMILES notation for 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane?
The canonical SMILES for 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane is CC.CC.CC.CCN(CC)CCNc1ccc(CN)c2sc3ccncc3c(=O)c12.
What is the InChIKey of 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane?
The InChIKey is JDBHEYTXATZNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS.3C2H6/c1-3-23(4-2)10-9-22-15-6-5-13(11-20)19-17(15)18(24)14-12-21-8-7-16(14)25-19;3*1-2/h5-8,12,22H,3-4,9-11,20H2,1-2H3;3*1-2H3.
What are the key properties of 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane?
6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane has a molecular weight of 446.71 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-9-[2-(diethylamino)ethylamino]thiochromeno[3,2-c]pyridin-10-one;ethane is sourced from PubChem (CID 142807817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).