[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride

C24H28Cl2N2O2S — CID 87453962

IUPAC[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
SMILESCc1cc(Cl)cc2c1OCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCSC3)cc1)=C2.[Cl-]
InChIInChI=1S/C24H27ClN2O2S.ClH/c1-16-10-20(25)12-18-11-19(14-29-23(16)18)24(28)26-21-6-4-17(5-7-21)13-27(2,3)22-8-9-30-15-22;/h4-7,10-12,22H,8-9,13-15H2,1-3H3;1H
InChIKeyLOHVRIYYXQJKTD-UHFFFAOYSA-N
MW479.47 g/mol
LogP2.15
Rot. Bonds5

About [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride

[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride (PubChem CID 87453962) has the molecular formula C24H28Cl2N2O2S and a molecular weight of 479.47 g/mol. Its IUPAC name is [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride.

Molecular Properties

Compound Name[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
PubChem CID87453962
Molecular FormulaC24H28Cl2N2O2S
Molecular Weight479.47 g/mol
Exact Mass478.12
IUPAC Name[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride
SMILESCc1cc(Cl)cc2c1OCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCSC3)cc1)=C2.[Cl-]
InChIInChI=1S/C24H27ClN2O2S.ClH/c1-16-10-20(25)12-18-11-19(14-29-23(16)18)24(28)26-21-6-4-17(5-7-21)13-27(2,3)22-8-9-30-15-22;/h4-7,10-12,22H,8-9,13-15H2,1-3H3;1H
InChIKeyLOHVRIYYXQJKTD-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride?
The IUPAC name of [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride (CID 87453962) is [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride.
What is the SMILES notation for [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride?
The canonical SMILES for [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride is Cc1cc(Cl)cc2c1OCC(C(=O)Nc1ccc(C[N+](C)(C)C3CCSC3)cc1)=C2.[Cl-].
What is the InChIKey of [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride?
The InChIKey is LOHVRIYYXQJKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S.ClH/c1-16-10-20(25)12-18-11-19(14-29-23(16)18)24(28)26-21-6-4-17(5-7-21)13-27(2,3)22-8-9-30-15-22;/h4-7,10-12,22H,8-9,13-15H2,1-3H3;1H.
What are the key properties of [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride?
[4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride has a molecular weight of 479.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-8-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(thiolan-3-yl)azanium chloride is sourced from PubChem (CID 87453962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).