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

C27H21NO2S — CID 134130548

IUPAC4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIInChI=1S/C27H21NO2S/c29-27(30)20-10-8-18(9-11-20)16-28-17-23-15-25-24(6-3-7-26(25)31-23)22-13-12-19-4-1-2-5-21(19)14-22/h1-15,28H,16-17H2,(H,29,30)
InChIKeyYSQLRLSKRCCCEG-UHFFFAOYSA-N
MW423.54 g/mol
LogP6.71
Rot. Bonds6

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

4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid (PubChem CID 134130548) has the molecular formula C27H21NO2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
PubChem CID134130548
Molecular FormulaC27H21NO2S
Molecular Weight423.54 g/mol
Exact Mass423.13
IUPAC Name4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIInChI=1S/C27H21NO2S/c29-27(30)20-10-8-18(9-11-20)16-28-17-23-15-25-24(6-3-7-26(25)31-23)22-13-12-19-4-1-2-5-21(19)14-22/h1-15,28H,16-17H2,(H,29,30)
InChIKeyYSQLRLSKRCCCEG-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

Analyze 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

8-[2-(Methylcarbamoyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
CID 2801918
2-({8-[(Methylamino)carbonyl]-1-naphthyl}thio)benzoic acid
CID 2801916
4-[[(7-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
CID 134130183
4-[[[4-(2-Ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
CID 134131043
4-[[(5-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
CID 134130243
4-[[[7-(2-Ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
CID 134131495
4-[[[2-[(4-naphthalen-2-ylphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]methyl]benzoic acid
CID 178297008
3-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)benzo[b]thiophen-5-yl)benzoic acid
CID 59233847
6-[2-[(2,2-Difluoro-1-phenylethyl)amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 68694103
6-[1-Fluoro-2-oxo-2-(1-phenylethylamino)ethyl]-1-benzothiophene-2-carboxylic acid
CID 68694515
6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid
CID 68694518
6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-1-fluoro-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 68695971

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid (CID 134130548) is 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1.
What is the InChIKey of 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
The InChIKey is YSQLRLSKRCCCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2S/c29-27(30)20-10-8-18(9-11-20)16-28-17-23-15-25-24(6-3-7-26(25)31-23)22-13-12-19-4-1-2-5-21(19)14-22/h1-15,28H,16-17H2,(H,29,30).
What are the key properties of 4-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid?
4-[[(4-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-[[(4-naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 134130548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).