2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid

C33H36N2O4S — CID 58655704

IUPAC2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4cccnc4)s3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-6-26(7-4-2)27-13-15-29(16-14-27)39-23-24-9-11-28(12-10-24)30-17-18-31(40-30)33(38)35(22-32(36)37)21-25-8-5-19-34-20-25/h5,8-20,26H,3-4,6-7,21-23H2,1-2H3,(H,36,37)
InChIKeyQILFHPYFTPOOKI-UHFFFAOYSA-N
MW556.73 g/mol
LogP7.80
Rot. Bonds14

About 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid (PubChem CID 58655704) has the molecular formula C33H36N2O4S and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid
PubChem CID58655704
Molecular FormulaC33H36N2O4S
Molecular Weight556.73 g/mol
Exact Mass556.24
IUPAC Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4cccnc4)s3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-6-26(7-4-2)27-13-15-29(16-14-27)39-23-24-9-11-28(12-10-24)30-17-18-31(40-30)33(38)35(22-32(36)37)21-25-8-5-19-34-20-25/h5,8-20,26H,3-4,6-7,21-23H2,1-2H3,(H,36,37)
InChIKeyQILFHPYFTPOOKI-UHFFFAOYSA-N
XLogP7.80
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]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-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid (CID 58655704) is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4cccnc4)s3)cc2)cc1.
What is the InChIKey of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
The InChIKey is QILFHPYFTPOOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-3-6-26(7-4-2)27-13-15-29(16-14-27)39-23-24-9-11-28(12-10-24)30-17-18-31(40-30)33(38)35(22-32(36)37)21-25-8-5-19-34-20-25/h5,8-20,26H,3-4,6-7,21-23H2,1-2H3,(H,36,37).
What are the key properties of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid?
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid has a molecular weight of 556.73 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 58655704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).