2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid

C29H26N2O3S — CID 177019495

IUPAC2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
SMILESCSc1cc(C(=O)NCc2cc(-c3cccc(-c4cccc(CC(=O)O)c4)c3)ccn2)ccc1C
InChIInChI=1S/C29H26N2O3S/c1-19-9-10-25(17-27(19)35-2)29(34)31-18-26-16-24(11-12-30-26)23-8-4-7-22(15-23)21-6-3-5-20(13-21)14-28(32)33/h3-13,15-17H,14,18H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyADNXBBRCKCGKIF-UHFFFAOYSA-N
MW482.61 g/mol
LogP6.00
Rot. Bonds8

About 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid

2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid (PubChem CID 177019495) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
PubChem CID177019495
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Name2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
SMILESCSc1cc(C(=O)NCc2cc(-c3cccc(-c4cccc(CC(=O)O)c4)c3)ccn2)ccc1C
InChIInChI=1S/C29H26N2O3S/c1-19-9-10-25(17-27(19)35-2)29(34)31-18-26-16-24(11-12-30-26)23-8-4-7-22(15-23)21-6-3-5-20(13-21)14-28(32)33/h3-13,15-17H,14,18H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyADNXBBRCKCGKIF-UHFFFAOYSA-N
XLogP6.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]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

Related Compounds

N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019605
N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019493
N-[[4-[3-[6-(dimethylamino)-2-pyridinyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019434
N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019515
N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019310
N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019387
(E)-3-[4-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]prop-2-enoic acid
CID 177019460
4-methyl-3-methylsulfinyl-N-[(4-phenyl-2-pyridinyl)methyl]benzamide
CID 177019349
N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
CID 177019469
4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide
CID 177019345
2-[[(3-hydroxy-4-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324060
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid (CID 177019495) is 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid is CSc1cc(C(=O)NCc2cc(-c3cccc(-c4cccc(CC(=O)O)c4)c3)ccn2)ccc1C.
What is the InChIKey of 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid?
The InChIKey is ADNXBBRCKCGKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-19-9-10-25(17-27(19)35-2)29(34)31-18-26-16-24(11-12-30-26)23-8-4-7-22(15-23)21-6-3-5-20(13-21)14-28(32)33/h3-13,15-17H,14,18H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid?
2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid has a molecular weight of 482.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 177019495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).