2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one

C18H19N3O5S — CID 155023472

IUPAC2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one
SMILESCn1c2ccc(SN(CCO)CCO)cc2c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H19N3O5S/c1-19-16-4-2-12(21(25)26)10-14(16)18(24)15-11-13(3-5-17(15)19)27-20(6-8-22)7-9-23/h2-5,10-11,22-23H,6-9H2,1H3
InChIKeyCTJKJRVXPASKLG-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.89
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one

2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one (PubChem CID 155023472) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one
PubChem CID155023472
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one
SMILESCn1c2ccc(SN(CCO)CCO)cc2c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H19N3O5S/c1-19-16-4-2-12(21(25)26)10-14(16)18(24)15-11-13(3-5-17(15)19)27-20(6-8-22)7-9-23/h2-5,10-11,22-23H,6-9H2,1H3
InChIKeyCTJKJRVXPASKLG-UHFFFAOYSA-N
XLogP1.89
TPSA108.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one (CID 155023472) is 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one is Cn1c2ccc(SN(CCO)CCO)cc2c(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one?
The InChIKey is CTJKJRVXPASKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-19-16-4-2-12(21(25)26)10-14(16)18(24)15-11-13(3-5-17(15)19)27-20(6-8-22)7-9-23/h2-5,10-11,22-23H,6-9H2,1H3.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one?
2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one has a molecular weight of 389.43 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one is sourced from PubChem (CID 155023472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).