4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid

C27H35NO3S — CID 68516586

IUPAC4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid
SMILESCCc1sc(C(=O)C2CCCCC2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H35NO3S/c1-2-23-22(17-24(32-23)26(29)19-11-7-4-8-12-19)25(18-9-5-3-6-10-18)28-21-15-13-20(14-16-21)27(30)31/h13-19,25,28H,2-12H2,1H3,(H,30,31)
InChIKeyIALRGINZFMAFPG-UHFFFAOYSA-N
MW453.65 g/mol
LogP7.51
Rot. Bonds8

About 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid

4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid (PubChem CID 68516586) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid
PubChem CID68516586
Molecular FormulaC27H35NO3S
Molecular Weight453.65 g/mol
Exact Mass453.23
IUPAC Name4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid
SMILESCCc1sc(C(=O)C2CCCCC2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C27H35NO3S/c1-2-23-22(17-24(32-23)26(29)19-11-7-4-8-12-19)25(18-9-5-3-6-10-18)28-21-15-13-20(14-16-21)27(30)31/h13-19,25,28H,2-12H2,1H3,(H,30,31)
InChIKeyIALRGINZFMAFPG-UHFFFAOYSA-N
XLogP7.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid?
The IUPAC name of 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid (CID 68516586) is 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid.
What is the SMILES notation for 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid?
The canonical SMILES for 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid is CCc1sc(C(=O)C2CCCCC2)cc1C(Nc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid?
The InChIKey is IALRGINZFMAFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-2-23-22(17-24(32-23)26(29)19-11-7-4-8-12-19)25(18-9-5-3-6-10-18)28-21-15-13-20(14-16-21)27(30)31/h13-19,25,28H,2-12H2,1H3,(H,30,31).
What are the key properties of 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid?
4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid has a molecular weight of 453.65 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(cyclohexanecarbonyl)-2-ethylthiophen-3-yl]-cyclohexylmethyl]amino]benzoic acid is sourced from PubChem (CID 68516586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).