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

C23H25ClNO7S+ — CID 54721086

IUPAC(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
SMILESCOc1cc(C(=O)N(C)CC[S+](C)c2c(O)c3ccc(Cl)cc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C23H24ClNO7S/c1-25(22(27)13-10-17(29-2)20(31-4)18(11-13)30-3)8-9-33(5)21-19(26)15-7-6-14(24)12-16(15)32-23(21)28/h6-7,10-12H,8-9H2,1-5H3/p+1
InChIKeyJVWNAEFLGBBYKL-UHFFFAOYSA-O
MW494.97 g/mol
LogP3.56
Rot. Bonds8

About (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium

(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium (PubChem CID 54721086) has the molecular formula C23H25ClNO7S+ and a molecular weight of 494.97 g/mol. Its IUPAC name is (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium.

Molecular Properties

Compound Name(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
PubChem CID54721086
Molecular FormulaC23H25ClNO7S+
Molecular Weight494.97 g/mol
Exact Mass494.10
IUPAC Name(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium
SMILESCOc1cc(C(=O)N(C)CC[S+](C)c2c(O)c3ccc(Cl)cc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C23H24ClNO7S/c1-25(22(27)13-10-17(29-2)20(31-4)18(11-13)30-3)8-9-33(5)21-19(26)15-7-6-14(24)12-16(15)32-23(21)28/h6-7,10-12H,8-9H2,1-5H3/p+1
InChIKeyJVWNAEFLGBBYKL-UHFFFAOYSA-O
XLogP3.56
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-oxo-2-propan-2-yloxyethyl)sulfanium
CID 139713408
2-(2-acetyloxybenzoyl)oxyethyl-(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methylsulfanium
CID 54708300
2-acetamidoethyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)-methylsulfanium
CID 54723329
3-chloro-4,5-dimethoxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 71856556
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287953
3-chloro-N-[2-(3-chlorophenoxy)ethyl]-4,5-dimethoxy-N-methylbenzamide
CID 31643778
N-(3-hydroxybutyl)-3,4,5-trimethoxy-N-methylbenzamide
CID 115673500
3-chloro-N-(1H-imidazol-2-ylmethyl)-4,5-dimethoxy-N-methylbenzamide
CID 63928489
N-[2-[3-(4-chlorophenyl)-4-oxoimidazolidin-1-yl]-2-oxoethyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 3638094
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-5-ethoxy-4-hydroxy-N-methylbenzamide
CID 112798057
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 9182620

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
The IUPAC name of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium (CID 54721086) is (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium.
What is the SMILES notation for (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
The canonical SMILES for (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium is COc1cc(C(=O)N(C)CC[S+](C)c2c(O)c3ccc(Cl)cc3oc2=O)cc(OC)c1OC.
What is the InChIKey of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
The InChIKey is JVWNAEFLGBBYKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24ClNO7S/c1-25(22(27)13-10-17(29-2)20(31-4)18(11-13)30-3)8-9-33(5)21-19(26)15-7-6-14(24)12-16(15)32-23(21)28/h6-7,10-12H,8-9H2,1-5H3/p+1.
What are the key properties of (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium?
(7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium has a molecular weight of 494.97 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-hydroxy-2-oxochromen-3-yl)-methyl-[2-[methyl-(3,4,5-trimethoxybenzoyl)amino]ethyl]sulfanium is sourced from PubChem (CID 54721086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).