[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate

C27H29NO6S — CID 58337215

IUPAC[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOCOc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)s2)CC(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C27H29NO6S/c1-16-6-11-24(35-16)26(30)33-14-21-18(9-10-22-20(21)13-25(29)27(2,3)28-22)19-8-7-17(34-15-31-4)12-23(19)32-5/h6-12,28H,13-15H2,1-5H3
InChIKeyIHQWEJYKXGJXMV-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.39
Rot. Bonds8

About [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate

[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate (PubChem CID 58337215) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
PubChem CID58337215
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
SMILESCOCOc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)s2)CC(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C27H29NO6S/c1-16-6-11-24(35-16)26(30)33-14-21-18(9-10-22-20(21)13-25(29)27(2,3)28-22)19-8-7-17(34-15-31-4)12-23(19)32-5/h6-12,28H,13-15H2,1-5H3
InChIKeyIHQWEJYKXGJXMV-UHFFFAOYSA-N
XLogP5.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The IUPAC name of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate (CID 58337215) is [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The canonical SMILES for [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate is COCOc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)s2)CC(=O)C(C)(C)N3)c(OC)c1.
What is the InChIKey of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
The InChIKey is IHQWEJYKXGJXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-16-6-11-24(35-16)26(30)33-14-21-18(9-10-22-20(21)13-25(29)27(2,3)28-22)19-8-7-17(34-15-31-4)12-23(19)32-5/h6-12,28H,13-15H2,1-5H3.
What are the key properties of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate?
[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 58337215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).