[[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate

C30H34N2O7S2 — CID 25118470

IUPAC[[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1C(OC=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C30H34N2O7S2/c1-18-10-15-25(40-18)28(38-17-33)26-22(13-14-23-27(26)32(4)29(34)30(2,3)31-23)21-12-11-19(16-24(21)37-5)39-41(35,36)20-8-6-7-9-20/h10-17,20,28,31H,6-9H2,1-5H3
InChIKeyRGACHZSTAMTSMU-UHFFFAOYSA-N
MW598.74 g/mol
LogP5.81
Rot. Bonds9

About [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate

[[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate (PubChem CID 25118470) has the molecular formula C30H34N2O7S2 and a molecular weight of 598.74 g/mol. Its IUPAC name is [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate.

Molecular Properties

Compound Name[[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate
PubChem CID25118470
Molecular FormulaC30H34N2O7S2
Molecular Weight598.74 g/mol
Exact Mass598.18
IUPAC Name[[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1C(OC=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C30H34N2O7S2/c1-18-10-15-25(40-18)28(38-17-33)26-22(13-14-23-27(26)32(4)29(34)30(2,3)31-23)21-12-11-19(16-24(21)37-5)39-41(35,36)20-8-6-7-9-20/h10-17,20,28,31H,6-9H2,1-5H3
InChIKeyRGACHZSTAMTSMU-UHFFFAOYSA-N
XLogP5.81
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[[6-[2-methoxy-4-(2-methylpropylsulfonyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate
CID 25118120
[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 143777201
[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] cyclopentanesulfonate
CID 88944445
[6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 89098562
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] chloromethanesulfonate
CID 58337202
[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 88944427
[6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 89136133
[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
CID 25226494
[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate
CID 58337201
[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate
CID 24882823
[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 88950443
8-[(5-fluoro-2-methylphenoxy)methyl]-7-[2-methoxy-4-[1-(propan-2-ylamino)ethenoxy]phenyl]-1,3,3-trimethyl-4H-quinoxalin-2-one;molecular hydrogen
CID 143777314

Frequently Asked Questions

What is the IUPAC name of [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?
The IUPAC name of [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate (CID 25118470) is [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate.
What is the SMILES notation for [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?
The canonical SMILES for [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate is COc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1C(OC=O)c1ccc(C)s1)N(C)C(=O)C(C)(C)N2.
What is the InChIKey of [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?
The InChIKey is RGACHZSTAMTSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O7S2/c1-18-10-15-25(40-18)28(38-17-33)26-22(13-14-23-27(26)32(4)29(34)30(2,3)31-23)21-12-11-19(16-24(21)37-5)39-41(35,36)20-8-6-7-9-20/h10-17,20,28,31H,6-9H2,1-5H3.
What are the key properties of [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate?
[[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate has a molecular weight of 598.74 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate is sourced from PubChem (CID 25118470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).