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

C27H30N2O5S — CID 70840643

IUPAC4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC(c2ccccc2)=CS1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H30N2O5S/c30-25(19-6-10-22(11-7-19)34-23-12-8-20(9-13-23)27(32)33)28-14-15-29-26(31)24-16-21(17-35-24)18-4-2-1-3-5-18/h1-7,10-11,17,20,23-24H,8-9,12-16H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyFGFVXADCISCPEL-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.10
Rot. Bonds9

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

4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840643) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID70840643
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC(c2ccccc2)=CS1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C27H30N2O5S/c30-25(19-6-10-22(11-7-19)34-23-12-8-20(9-13-23)27(32)33)28-14-15-29-26(31)24-16-21(17-35-24)18-4-2-1-3-5-18/h1-7,10-11,17,20,23-24H,8-9,12-16H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyFGFVXADCISCPEL-UHFFFAOYSA-N
XLogP4.10
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.10
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-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840516
4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840634
4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840586
4-[4-[2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)ethylcarbamoyl]-2,6-difluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840652
4-[4-[4-[[4-[(1R)-1-phenylethoxy]benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 158490997
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
ethyl 4-[4-[2-(phenylcarbamoylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 66761978
4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840596
4-[4-[4-[(2-phenylcyclopropanecarbonyl)amino]butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 161083537
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257
4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 159072096
4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840542

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 70840643) is 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)C1CC(c2ccccc2)=CS1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is FGFVXADCISCPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c30-25(19-6-10-22(11-7-19)34-23-12-8-20(9-13-23)27(32)33)28-14-15-29-26(31)24-16-21(17-35-24)18-4-2-1-3-5-18/h1-7,10-11,17,20,23-24H,8-9,12-16H2,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 494.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).