2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium

C15H18NO5S+ — CID 54723329

IUPAC2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
SMILESCOc1ccc2c(O)c([S+](C)CCNC(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H17NO5S/c1-9(17)16-6-7-22(3)14-13(18)11-5-4-10(20-2)8-12(11)21-15(14)19/h4-5,8H,6-7H2,1-3H3,(H-,16,17,18,19)/p+1
InChIKeyVRQYLXLSQLXCCA-UHFFFAOYSA-O
MW324.38 g/mol
LogP1.25
Rot. Bonds5

About 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium

2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium (PubChem CID 54723329) has the molecular formula C15H18NO5S+ and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium.

Molecular Properties

Compound Name2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
PubChem CID54723329
Molecular FormulaC15H18NO5S+
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
SMILESCOc1ccc2c(O)c([S+](C)CCNC(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H17NO5S/c1-9(17)16-6-7-22(3)14-13(18)11-5-4-10(20-2)8-12(11)21-15(14)19/h4-5,8H,6-7H2,1-3H3,(H-,16,17,18,19)/p+1
InChIKeyVRQYLXLSQLXCCA-UHFFFAOYSA-O
XLogP1.25
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
CID 54712221
(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
CID 54721086
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
3-hydroxy-6-methoxy-1-benzofuran-2-carboxylic acid
CID 54725263
4-hydroxy-3-(4-iodophenoxy)-7-methoxychromen-2-one
CID 54678677
europium;4-hydroxy-7-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066413
(4-hydroxy-2-oxochromen-3-yl)-methyl-(2-phenoxyethyl)sulfanium
CID 54723330
(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-(2-oxo-2-propan-2-yloxyethyl)sulfanium
CID 139713408
2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium
CID 54708300
3-hydroxy-6-methoxy-1-benzofuran-2-carbaldehyde
CID 135980369
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-7-methoxychromen-2-one
CID 54678958
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium?
The IUPAC name of 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium (CID 54723329) is 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium.
What is the SMILES notation for 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium?
The canonical SMILES for 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium is COc1ccc2c(O)c([S+](C)CCNC(C)=O)c(=O)oc2c1.
What is the InChIKey of 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium?
The InChIKey is VRQYLXLSQLXCCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NO5S/c1-9(17)16-6-7-22(3)14-13(18)11-5-4-10(20-2)8-12(11)21-15(14)19/h4-5,8H,6-7H2,1-3H3,(H-,16,17,18,19)/p+1.
What are the key properties of 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium?
2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium has a molecular weight of 324.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium is sourced from PubChem (CID 54723329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).