(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium

C24H28NO8S+ — CID 54712221

IUPAC(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
SMILESCOc1ccc2oc(=O)c([S+](C)CCN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c(O)c2c1
InChIInChI=1S/C24H27NO8S/c1-25(23(27)14-11-18(30-3)21(32-5)19(12-14)31-4)9-10-34(6)22-20(26)16-13-15(29-2)7-8-17(16)33-24(22)28/h7-8,11-13H,9-10H2,1-6H3/p+1
InChIKeyUMXCUDCKYIKJJF-UHFFFAOYSA-O
MW490.55 g/mol
LogP2.91
Rot. Bonds9

About (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium

(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium (PubChem CID 54712221) has the molecular formula C24H28NO8S+ and a molecular weight of 490.55 g/mol. Its IUPAC name is (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium.

Molecular Properties

Compound Name(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
PubChem CID54712221
Molecular FormulaC24H28NO8S+
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Name(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
SMILESCOc1ccc2oc(=O)c([S+](C)CCN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c(O)c2c1
InChIInChI=1S/C24H27NO8S/c1-25(23(27)14-11-18(30-3)21(32-5)19(12-14)31-4)9-10-34(6)22-20(26)16-13-15(29-2)7-8-17(16)33-24(22)28/h7-8,11-13H,9-10H2,1-6H3/p+1
InChIKeyUMXCUDCKYIKJJF-UHFFFAOYSA-O
XLogP2.91
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
CID 54721086
2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
CID 54723329
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287953
N-(3-hydroxybutyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 115673500
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
CID 54723330
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
N-(2-aminopropyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 63755028
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
3-methoxy-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 113095830
3-chloro-4,5-dimethoxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 71856556

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
The IUPAC name of (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium (CID 54712221) is (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium.
What is the SMILES notation for (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
The canonical SMILES for (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium is COc1ccc2oc(=O)c([S+](C)CCN(C)C(=O)c3cc(OC)c(OC)c(OC)c3)c(O)c2c1.
What is the InChIKey of (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
The InChIKey is UMXCUDCKYIKJJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27NO8S/c1-25(23(27)14-11-18(30-3)21(32-5)19(12-14)31-4)9-10-34(6)22-20(26)16-13-15(29-2)7-8-17(16)33-24(22)28/h7-8,11-13H,9-10H2,1-6H3/p+1.
What are the key properties of (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium has a molecular weight of 490.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium is sourced from PubChem (CID 54712221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).