2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid

C21H27NO4S — CID 69121621

IUPAC2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid
SMILESCCCC(Oc1c(C(=O)NCC2CCCCC2)sc2ccccc12)C(=O)O
InChIInChI=1S/C21H27NO4S/c1-2-8-16(21(24)25)26-18-15-11-6-7-12-17(15)27-19(18)20(23)22-13-14-9-4-3-5-10-14/h6-7,11-12,14,16H,2-5,8-10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyDFCQQOPCOSKGPL-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.84
Rot. Bonds8

About 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid

2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid (PubChem CID 69121621) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid
PubChem CID69121621
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid
SMILESCCCC(Oc1c(C(=O)NCC2CCCCC2)sc2ccccc12)C(=O)O
InChIInChI=1S/C21H27NO4S/c1-2-8-16(21(24)25)26-18-15-11-6-7-12-17(15)27-19(18)20(23)22-13-14-9-4-3-5-10-14/h6-7,11-12,14,16H,2-5,8-10,13H2,1H3,(H,22,23)(H,24,25)
InChIKeyDFCQQOPCOSKGPL-UHFFFAOYSA-N
XLogP4.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]hexanoic acid
CID 69121438
N-benzyl-3-propan-2-yloxy-1-benzothiophene-2-carboxamide
CID 57050332
N-[(3-hydroxycyclohexyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 103690758
N-[2-(dicyclohexylmethylamino)ethyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 19008819
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 19008809
N-(cyclobutylmethyl)thieno[3,2-b][1]benzothiole-2-carboxamide
CID 33377513
3-amino-N-(cyclohexylmethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112840
N-cyclohexyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110497075
2-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120534686
(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid?
The IUPAC name of 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid (CID 69121621) is 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid.
What is the SMILES notation for 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid?
The canonical SMILES for 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid is CCCC(Oc1c(C(=O)NCC2CCCCC2)sc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid?
The InChIKey is DFCQQOPCOSKGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-2-8-16(21(24)25)26-18-15-11-6-7-12-17(15)27-19(18)20(23)22-13-14-9-4-3-5-10-14/h6-7,11-12,14,16H,2-5,8-10,13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid?
2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylmethylcarbamoyl)-1-benzothiophen-3-yl]oxy]pentanoic acid is sourced from PubChem (CID 69121621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).