4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid

C27H21NO2S — CID 134130243

IUPAC4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)cc1
InChIInChI=1S/C27H21NO2S/c29-27(30)20-7-5-18(6-8-20)16-28-17-25-15-24-14-23(11-12-26(24)31-25)22-10-9-19-3-1-2-4-21(19)13-22/h1-15,28H,16-17H2,(H,29,30)
InChIKeyLZCNYSKXQPCDBV-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.71
Rot. Bonds6

About 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid

4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid (PubChem CID 134130243) has the molecular formula C27H21NO2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
PubChem CID134130243
Molecular FormulaC27H21NO2S
Molecular Weight423.54 g/mol
Exact Mass423.13
IUPAC Name4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)cc1
InChIInChI=1S/C27H21NO2S/c29-27(30)20-7-5-18(6-8-20)16-28-17-25-15-24-14-23(11-12-26(24)31-25)22-10-9-19-3-1-2-4-21(19)13-22/h1-15,28H,16-17H2,(H,29,30)
InChIKeyLZCNYSKXQPCDBV-UHFFFAOYSA-N
XLogP6.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid (CID 134130243) is 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)cc1.
What is the InChIKey of 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is LZCNYSKXQPCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2S/c29-27(30)20-7-5-18(6-8-20)16-28-17-25-15-24-14-23(11-12-26(24)31-25)22-10-9-19-3-1-2-4-21(19)13-22/h1-15,28H,16-17H2,(H,29,30).
What are the key properties of 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid has a molecular weight of 423.54 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 134130243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).