4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid

C22H23NO2S — CID 66777972

IUPAC4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2csc3ccccc23)C2CCCCC2)cc1
InChIInChI=1S/C22H23NO2S/c24-22(25)16-10-12-17(13-11-16)23-21(15-6-2-1-3-7-15)19-14-26-20-9-5-4-8-18(19)20/h4-5,8-15,21,23H,1-3,6-7H2,(H,24,25)
InChIKeyUBIYQSBVQFNSBF-UHFFFAOYSA-N
MW365.50 g/mol
LogP6.33
Rot. Bonds5

About 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid

4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid (PubChem CID 66777972) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
PubChem CID66777972
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(c2csc3ccccc23)C2CCCCC2)cc1
InChIInChI=1S/C22H23NO2S/c24-22(25)16-10-12-17(13-11-16)23-21(15-6-2-1-3-7-15)19-14-26-20-9-5-4-8-18(19)20/h4-5,8-15,21,23H,1-3,6-7H2,(H,24,25)
InChIKeyUBIYQSBVQFNSBF-UHFFFAOYSA-N
XLogP6.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-yl)-1-cyclohexyl-N-methylmethanamine
CID 43485797
[1-benzothiophen-3-yl(cyclohexyl)methyl]hydrazine
CID 105282068
3-[bromo(cyclooctyl)methyl]-1-benzothiophene
CID 65020600
(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid
CID 154462738
4-[[cyclobutyl-(2-methyl-5-phenylfuran-3-yl)methyl]amino]benzoic acid
CID 68514202
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid
CID 68516586
3-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid
CID 62699636
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
1-(1-benzothiophen-3-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131784
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid?
The IUPAC name of 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid (CID 66777972) is 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid is O=C(O)c1ccc(NC(c2csc3ccccc23)C2CCCCC2)cc1.
What is the InChIKey of 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid?
The InChIKey is UBIYQSBVQFNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c24-22(25)16-10-12-17(13-11-16)23-21(15-6-2-1-3-7-15)19-14-26-20-9-5-4-8-18(19)20/h4-5,8-15,21,23H,1-3,6-7H2,(H,24,25).
What are the key properties of 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid?
4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid has a molecular weight of 365.50 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzothiophen-3-yl(cyclohexyl)methyl]amino]benzoic acid is sourced from PubChem (CID 66777972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).