2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid

C31H28N2O4S — CID 66631521

IUPAC2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(-c3cccs3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C31H28N2O4S/c1-3-4-14-37-30(31(34)35)26-18(2)17-23-20(7-9-22(33-23)25-6-5-16-38-25)28(26)21-8-10-24-27-19(12-15-36-24)11-13-32-29(21)27/h5-11,13,16-17,30H,3-4,12,14-15H2,1-2H3,(H,34,35)
InChIKeyCQHYFOTUGLMIGJ-UHFFFAOYSA-N
MW524.64 g/mol
LogP7.36
Rot. Bonds8

About 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid

2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid (PubChem CID 66631521) has the molecular formula C31H28N2O4S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid
PubChem CID66631521
Molecular FormulaC31H28N2O4S
Molecular Weight524.64 g/mol
Exact Mass524.18
IUPAC Name2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(-c3cccs3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C31H28N2O4S/c1-3-4-14-37-30(31(34)35)26-18(2)17-23-20(7-9-22(33-23)25-6-5-16-38-25)28(26)21-8-10-24-27-19(12-15-36-24)11-13-32-29(21)27/h5-11,13,16-17,30H,3-4,12,14-15H2,1-2H3,(H,34,35)
InChIKeyCQHYFOTUGLMIGJ-UHFFFAOYSA-N
XLogP7.36
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
The IUPAC name of 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid (CID 66631521) is 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
The canonical SMILES for 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid is CCCCOC(C(=O)O)c1c(C)cc2nc(-c3cccs3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
The InChIKey is CQHYFOTUGLMIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S/c1-3-4-14-37-30(31(34)35)26-18(2)17-23-20(7-9-22(33-23)25-6-5-16-38-25)28(26)21-8-10-24-27-19(12-15-36-24)11-13-32-29(21)27/h5-11,13,16-17,30H,3-4,12,14-15H2,1-2H3,(H,34,35).
What are the key properties of 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid?
2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid has a molecular weight of 524.64 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-thiophen-2-ylquinolin-6-yl]acetic acid is sourced from PubChem (CID 66631521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).