4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid

C25H23NO2S — CID 134130066

IUPAC4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc2cccc(-c3cccc(-c4ccccc4)c3)c2s1
InChIInChI=1S/C25H23NO2S/c27-24(28)13-6-14-26-17-22-16-21-11-5-12-23(25(21)29-22)20-10-4-9-19(15-20)18-7-2-1-3-8-18/h1-5,7-12,15-16,26H,6,13-14,17H2,(H,27,28)
InChIKeyWAKDBPOCXFMNBD-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.19
Rot. Bonds8

About 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid

4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid (PubChem CID 134130066) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
PubChem CID134130066
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc2cccc(-c3cccc(-c4ccccc4)c3)c2s1
InChIInChI=1S/C25H23NO2S/c27-24(28)13-6-14-26-17-22-16-21-11-5-12-23(25(21)29-22)20-10-4-9-19(15-20)18-7-2-1-3-8-18/h1-5,7-12,15-16,26H,6,13-14,17H2,(H,27,28)
InChIKeyWAKDBPOCXFMNBD-UHFFFAOYSA-N
XLogP6.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]butanoic acid
CID 134131071
4-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43473610
2-decyl-7-phenyl-1-benzothiophene
CID 155339155
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565
N-[3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]phenyl]-3-methoxypropanamide
CID 67184430
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
CID 122035882
4-[2-(1-benzothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 122015446
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
CID 60782962
4-[[4-(2-methoxyphenyl)phenyl]methylamino]butanoic acid
CID 122035871
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The IUPAC name of 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid (CID 134130066) is 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The canonical SMILES for 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid is O=C(O)CCCNCc1cc2cccc(-c3cccc(-c4ccccc4)c3)c2s1.
What is the InChIKey of 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
The InChIKey is WAKDBPOCXFMNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c27-24(28)13-6-14-26-17-22-16-21-11-5-12-23(25(21)29-22)20-10-4-9-19(15-20)18-7-2-1-3-8-18/h1-5,7-12,15-16,26H,6,13-14,17H2,(H,27,28).
What are the key properties of 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid?
4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid has a molecular weight of 401.53 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(3-phenylphenyl)-1-benzothiophen-2-yl]methylamino]butanoic acid is sourced from PubChem (CID 134130066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).