[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate

C31H37NO6S2 — CID 88944427

IUPAC[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1COC(=O)C1CC=C(C)S1)C(C)=CC(C)(C)N2
InChIInChI=1S/C31H37NO6S2/c1-19-17-31(3,4)32-26-14-13-23(25(29(19)26)18-37-30(33)28-15-10-20(2)39-28)24-12-11-21(16-27(24)36-5)38-40(34,35)22-8-6-7-9-22/h10-14,16-17,22,28,32H,6-9,15,18H2,1-5H3
InChIKeyWURDNMQCODHZKD-UHFFFAOYSA-N
MW583.77 g/mol
LogP7.07
Rot. Bonds8

About [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate

[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate (PubChem CID 88944427) has the molecular formula C31H37NO6S2 and a molecular weight of 583.77 g/mol. Its IUPAC name is [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

Compound Name[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
PubChem CID88944427
Molecular FormulaC31H37NO6S2
Molecular Weight583.77 g/mol
Exact Mass583.21
IUPAC Name[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1COC(=O)C1CC=C(C)S1)C(C)=CC(C)(C)N2
InChIInChI=1S/C31H37NO6S2/c1-19-17-31(3,4)32-26-14-13-23(25(29(19)26)18-37-30(33)28-15-10-20(2)39-28)24-12-11-21(16-27(24)36-5)38-40(34,35)22-8-6-7-9-22/h10-14,16-17,22,28,32H,6-9,15,18H2,1-5H3
InChIKeyWURDNMQCODHZKD-UHFFFAOYSA-N
XLogP7.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-chloro-2,3-dihydrothiophene-2-carboxylate
CID 71080804
[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
[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
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] trifluoromethanesulfonate
CID 87667592
[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
CID 89490680
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 25015622
[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
CID 24891627
[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
CID 16659992
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 2-(2-hydroxyphenyl)acetate
CID 58027145

Frequently Asked Questions

What is the IUPAC name of [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?
The IUPAC name of [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate (CID 88944427) is [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate.
What is the SMILES notation for [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?
The canonical SMILES for [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate is COc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c(c1COC(=O)C1CC=C(C)S1)C(C)=CC(C)(C)N2.
What is the InChIKey of [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?
The InChIKey is WURDNMQCODHZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S2/c1-19-17-31(3,4)32-26-14-13-23(25(29(19)26)18-37-30(33)28-15-10-20(2)39-28)24-12-11-21(16-27(24)36-5)38-40(34,35)22-8-6-7-9-22/h10-14,16-17,22,28,32H,6-9,15,18H2,1-5H3.
What are the key properties of [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate?
[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 583.77 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 88944427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).