[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate

C30H33NO5S2 — CID 88950443

IUPAC[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESC=S(=O)(Oc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)s2)C(C)=CC(C)(C)N3)c(OC)c1)C1CC1
InChIInChI=1S/C30H33NO5S2/c1-18-16-30(3,4)31-25-13-12-22(24(28(18)25)17-35-29(32)27-14-7-19(2)37-27)23-11-8-20(15-26(23)34-5)36-38(6,33)21-9-10-21/h7-8,11-16,21,31H,6,9-10,17H2,1-5H3
InChIKeyRBPVTRFHFFOVLR-UHFFFAOYSA-N
MW551.73 g/mol
LogP6.87
Rot. Bonds8

About [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate

[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 88950443) has the molecular formula C30H33NO5S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID88950443
Molecular FormulaC30H33NO5S2
Molecular Weight551.73 g/mol
Exact Mass551.18
IUPAC Name[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESC=S(=O)(Oc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)s2)C(C)=CC(C)(C)N3)c(OC)c1)C1CC1
InChIInChI=1S/C30H33NO5S2/c1-18-16-30(3,4)31-25-13-12-22(24(28(18)25)17-35-29(32)27-14-7-19(2)37-27)23-11-8-20(15-26(23)34-5)36-38(6,33)21-9-10-21/h7-8,11-16,21,31H,6,9-10,17H2,1-5H3
InChIKeyRBPVTRFHFFOVLR-UHFFFAOYSA-N
XLogP6.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 25015622
[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate
CID 24891427
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 5-methylthiophene-2-carboxylate
CID 25009519
[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-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 58337215
[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
CID 16659992
[3-methoxy-4-[5-[(4-methoxybenzoyl)oxymethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 2-chlorobenzoate
CID 24891627
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 143777201
[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-(hydroxymethyl)benzoate
CID 58026741
[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

Frequently Asked Questions

What is the IUPAC name of [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of [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) is [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate is C=S(=O)(Oc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)s2)C(C)=CC(C)(C)N3)c(OC)c1)C1CC1.
What is the InChIKey of [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The InChIKey is RBPVTRFHFFOVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5S2/c1-18-16-30(3,4)31-25-13-12-22(24(28(18)25)17-35-29(32)27-14-7-19(2)37-27)23-11-8-20(15-26(23)34-5)36-38(6,33)21-9-10-21/h7-8,11-16,21,31H,6,9-10,17H2,1-5H3.
What are the key properties of [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 551.73 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 88950443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).