4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C24H29ClN2O5S — CID 70840586

IUPAC4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC(Cl)=C(C2CC2)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C24H29ClN2O5S/c25-19-13-20(33-21(19)14-1-2-14)23(29)27-12-11-26-22(28)15-3-7-17(8-4-15)32-18-9-5-16(6-10-18)24(30)31/h3-4,7-8,14,16,18,20H,1-2,5-6,9-13H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyWWAXLZVNFRKRGJ-UHFFFAOYSA-N
MW493.03 g/mol
LogP3.92
Rot. Bonds9

About 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840586) has the molecular formula C24H29ClN2O5S and a molecular weight of 493.03 g/mol. Its IUPAC name is 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID70840586
Molecular FormulaC24H29ClN2O5S
Molecular Weight493.03 g/mol
Exact Mass492.15
IUPAC Name4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESO=C(NCCNC(=O)C1CC(Cl)=C(C2CC2)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C24H29ClN2O5S/c25-19-13-20(33-21(19)14-1-2-14)23(29)27-12-11-26-22(28)15-3-7-17(8-4-15)32-18-9-5-16(6-10-18)24(30)31/h3-4,7-8,14,16,18,20H,1-2,5-6,9-13H2,(H,26,28)(H,27,29)(H,30,31)
InChIKeyWWAXLZVNFRKRGJ-UHFFFAOYSA-N
XLogP3.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 53.92
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-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840634
4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840516
4-[4-[2-[(4-phenyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840643
4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840596
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
4-[4-[2-[(5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
CID 70840542
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-[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-[4-[(3-chloro-4-methylbenzoyl)amino]butanoyl]-3-methylphenoxy]cyclohexane-1-carboxylic acid
CID 159483050
ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 89020824

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 70840586) is 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)C1CC(Cl)=C(C2CC2)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is WWAXLZVNFRKRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S/c25-19-13-20(33-21(19)14-1-2-14)23(29)27-12-11-26-22(28)15-3-7-17(8-4-15)32-18-9-5-16(6-10-18)24(30)31/h3-4,7-8,14,16,18,20H,1-2,5-6,9-13H2,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 493.03 g/mol, XLogP of 3.92, 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-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).