4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid

C29H28N2O4S2 — CID 10218164

IUPAC4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESN/C(=N\c1cccc(CCc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1)c1cccs1
InChIInChI=1S/C29H28N2O4S2/c30-29(27-10-5-17-36-27)31-25-9-4-6-22(18-25)12-11-21-13-15-26(16-14-21)37(34,35)20-24(19-28(32)33)23-7-2-1-3-8-23/h1-10,13-18,24H,11-12,19-20H2,(H2,30,31)(H,32,33)
InChIKeyWPEKMWBLNBYMTI-UHFFFAOYSA-N
MW532.69 g/mol
LogP5.60
Rot. Bonds11

About 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid

4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid (PubChem CID 10218164) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid
PubChem CID10218164
Molecular FormulaC29H28N2O4S2
Molecular Weight532.69 g/mol
Exact Mass532.15
IUPAC Name4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESN/C(=N\c1cccc(CCc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1)c1cccs1
InChIInChI=1S/C29H28N2O4S2/c30-29(27-10-5-17-36-27)31-25-9-4-6-22(18-25)12-11-21-13-15-26(16-14-21)37(34,35)20-24(19-28(32)33)23-7-2-1-3-8-23/h1-10,13-18,24H,11-12,19-20H2,(H2,30,31)(H,32,33)
InChIKeyWPEKMWBLNBYMTI-UHFFFAOYSA-N
XLogP5.60
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid?
The IUPAC name of 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid (CID 10218164) is 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid?
The canonical SMILES for 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid is N/C(=N\c1cccc(CCc2ccc(S(=O)(=O)CC(CC(=O)O)c3ccccc3)cc2)c1)c1cccs1.
What is the InChIKey of 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid?
The InChIKey is WPEKMWBLNBYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c30-29(27-10-5-17-36-27)31-25-9-4-6-22(18-25)12-11-21-13-15-26(16-14-21)37(34,35)20-24(19-28(32)33)23-7-2-1-3-8-23/h1-10,13-18,24H,11-12,19-20H2,(H2,30,31)(H,32,33).
What are the key properties of 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid?
4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid has a molecular weight of 532.69 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethyl]phenyl]sulfonyl-3-phenylbutanoic acid is sourced from PubChem (CID 10218164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).