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

C25H23NO2S — CID 134131043

IUPAC4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
SMILESCCc1ccccc1-c1cccc2sc(CNCc3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C25H23NO2S/c1-2-18-6-3-4-7-21(18)22-8-5-9-24-23(22)14-20(29-24)16-26-15-17-10-12-19(13-11-17)25(27)28/h3-14,26H,2,15-16H2,1H3,(H,27,28)
InChIKeyYJFVBILVDPNENV-UHFFFAOYSA-N
MW401.53 g/mol
LogP6.12
Rot. Bonds7

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

4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid (PubChem CID 134131043) has the molecular formula C25H23NO2S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
PubChem CID134131043
Molecular FormulaC25H23NO2S
Molecular Weight401.53 g/mol
Exact Mass401.14
IUPAC Name4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid
SMILESCCc1ccccc1-c1cccc2sc(CNCc3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C25H23NO2S/c1-2-18-6-3-4-7-21(18)22-8-5-9-24-23(22)14-20(29-24)16-26-15-17-10-12-19(13-11-17)25(27)28/h3-14,26H,2,15-16H2,1H3,(H,27,28)
InChIKeyYJFVBILVDPNENV-UHFFFAOYSA-N
XLogP6.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 138671622
8-[2-(Methylcarbamoyl)phenyl]sulfanylnaphthalene-1-carboxylic acid
CID 2801918
2-(4-((4-(Biphenyl-4-yl)thiophene-2-carboxamido)methyl)phenyl)acetic acid
CID 54580192
4-[[(4-Naphthalen-2-yl-1-benzothiophen-2-yl)methylamino]methyl]benzoic acid
CID 134130548
4-[(1S)-1-[[6-ethyl-2-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 168269127
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
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]o-(trifluoromethyl)benzamide
CID 99980061
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
US11613525, Example 88
CID 151145617
3-[({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)methyl]-1-benzothiophene-2-carboxylic acid
CID 132427853

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid (CID 134131043) is 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid is CCc1ccccc1-c1cccc2sc(CNCc3ccc(C(=O)O)cc3)cc12.
What is the InChIKey of 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid?
The InChIKey is YJFVBILVDPNENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S/c1-2-18-6-3-4-7-21(18)22-8-5-9-24-23(22)14-20(29-24)16-26-15-17-10-12-19(13-11-17)25(27)28/h3-14,26H,2,15-16H2,1H3,(H,27,28).
What are the key properties of 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid?
4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid has a molecular weight of 401.53 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-ethylphenyl)-1-benzothiophen-2-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 134131043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).