1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride

C22H29ClN2O3S — CID 23618429

IUPAC1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(O)OC.Cl
InChIInChI=1S/C22H28N2O3S.ClH/c1-5-24(14-22(3,26)27-4)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)28-21;/h6-11,23,26H,5,12-14H2,1-4H3;1H
InChIKeyPMQCOTFQAYYUME-UHFFFAOYSA-N
MW437.01 g/mol
LogP4.23
Rot. Bonds8

About 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride

1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (PubChem CID 23618429) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
PubChem CID23618429
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(O)OC.Cl
InChIInChI=1S/C22H28N2O3S.ClH/c1-5-24(14-22(3,26)27-4)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)28-21;/h6-11,23,26H,5,12-14H2,1-4H3;1H
InChIKeyPMQCOTFQAYYUME-UHFFFAOYSA-N
XLogP4.23
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The IUPAC name of 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride (CID 23618429) is 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride.
What is the SMILES notation for 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The canonical SMILES for 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is CCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(O)OC.Cl.
What is the InChIKey of 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
The InChIKey is PMQCOTFQAYYUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.ClH/c1-5-24(14-22(3,26)27-4)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)28-21;/h6-11,23,26H,5,12-14H2,1-4H3;1H.
What are the key properties of 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride?
1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride has a molecular weight of 437.01 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl-(2-hydroxy-2-methoxypropyl)amino]ethylamino]-4-methylthioxanthen-9-one;hydrochloride is sourced from PubChem (CID 23618429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).