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

C33H36N2O4S — CID 58655808

IUPAC2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4ccccn4)s3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-7-25(8-4-2)26-14-16-29(17-15-26)39-23-24-10-12-27(13-11-24)30-18-19-31(40-30)33(38)35(22-32(36)37)21-28-9-5-6-20-34-28/h5-6,9-20,25H,3-4,7-8,21-23H2,1-2H3,(H,36,37)
InChIKeyCANQCDBFLNSNMG-UHFFFAOYSA-N
MW556.73 g/mol
LogP7.80
Rot. Bonds14

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

2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 58655808) 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-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID58655808
Molecular FormulaC33H36N2O4S
Molecular Weight556.73 g/mol
Exact Mass556.24
IUPAC Name2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4ccccn4)s3)cc2)cc1
InChIInChI=1S/C33H36N2O4S/c1-3-7-25(8-4-2)26-14-16-29(17-15-26)39-23-24-10-12-27(13-11-24)30-18-19-31(40-30)33(38)35(22-32(36)37)21-28-9-5-6-20-34-28/h5-6,9-20,25H,3-4,7-8,21-23H2,1-2H3,(H,36,37)
InChIKeyCANQCDBFLNSNMG-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-2-ylmethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 58655808) is 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3ccc(C(=O)N(CC(=O)O)Cc4ccccn4)s3)cc2)cc1.
What is the InChIKey of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is CANQCDBFLNSNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4S/c1-3-7-25(8-4-2)26-14-16-29(17-15-26)39-23-24-10-12-27(13-11-24)30-18-19-31(40-30)33(38)35(22-32(36)37)21-28-9-5-6-20-34-28/h5-6,9-20,25H,3-4,7-8,21-23H2,1-2H3,(H,36,37).
What are the key properties of 2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[5-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophene-2-carbonyl]-(pyridin-2-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-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 58655808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).