4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C21H26N2O5S — CID 70840516

IUPAC4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC=CS1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c24-19(22-11-12-23-20(25)18-2-1-13-29-18)14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)21(26)27/h1,3-4,7-8,13,15,17-18H,2,5-6,9-12H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyJKLZQZOQQKUDBH-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.57
Rot. Bonds8

About 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840516) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID70840516
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC=CS1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C21H26N2O5S/c24-19(22-11-12-23-20(25)18-2-1-13-29-18)14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)21(26)27/h1,3-4,7-8,13,15,17-18H,2,5-6,9-12H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyJKLZQZOQQKUDBH-UHFFFAOYSA-N
XLogP2.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840643
4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840586
4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840634
4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840542
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840596
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 159072096
4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 158490997
4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840652
ethyl 4-[4-[2-(phenylcarbamoylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 66761978
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 70840516) is 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)C1CC=CS1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is JKLZQZOQQKUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c24-19(22-11-12-23-20(25)18-2-1-13-29-18)14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)21(26)27/h1,3-4,7-8,13,15,17-18H,2,5-6,9-12H2,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 418.52 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).