(2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C33H25BrN2O5S — CID 4105026

IUPAC(2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5cccs5)c5cc(Br)cc(C)c5n4)cc3)C(=O)C21
InChIInChI=1S/C33H25BrN2O5S/c1-16-10-19-12-22(16)29-28(19)31(38)36(32(29)39)21-7-5-18(6-8-21)25-14-24(23-13-20(34)11-17(2)30(23)35-25)33(40)41-15-26(37)27-4-3-9-42-27/h3-11,13-14,19,22,28-29H,12,15H2,1-2H3
InChIKeyUWKPKYPGPRVPSJ-UHFFFAOYSA-N
MW641.54 g/mol
LogP6.78
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4105026) has the molecular formula C33H25BrN2O5S and a molecular weight of 641.54 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
PubChem CID4105026
Molecular FormulaC33H25BrN2O5S
Molecular Weight641.54 g/mol
Exact Mass640.07
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
SMILESCC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5cccs5)c5cc(Br)cc(C)c5n4)cc3)C(=O)C21
InChIInChI=1S/C33H25BrN2O5S/c1-16-10-19-12-22(16)29-28(19)31(38)36(32(29)39)21-7-5-18(6-8-21)25-14-24(23-13-20(34)11-17(2)30(23)35-25)33(40)41-15-26(37)27-4-3-9-42-27/h3-11,13-14,19,22,28-29H,12,15H2,1-2H3
InChIKeyUWKPKYPGPRVPSJ-UHFFFAOYSA-N
XLogP6.78
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4142369
[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4161701
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 3430718
(2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3339397
[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4612640
[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4532897
[2-(4-chlorophenyl)-2-oxoethyl] 6-bromo-7-chloro-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4066724
[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4129609
[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4990597
(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 17260647
[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4080534
[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4103497

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 4105026) is (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5cccs5)c5cc(Br)cc(C)c5n4)cc3)C(=O)C21.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
The InChIKey is UWKPKYPGPRVPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrN2O5S/c1-16-10-19-12-22(16)29-28(19)31(38)36(32(29)39)21-7-5-18(6-8-21)25-14-24(23-13-20(34)11-17(2)30(23)35-25)33(40)41-15-26(37)27-4-3-9-42-27/h3-11,13-14,19,22,28-29H,12,15H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 641.54 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4105026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).