4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

C21H23Cl2FN2O5S — CID 70840596

About 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid

4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840596) has the molecular formula C21H23Cl2FN2O5S and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 70840596
• Molecular Formula: C21H23Cl2FN2O5S
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.07
• IUPAC Name: 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(NCCNC(=O)C1CC(Cl)=C(Cl)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1F
• InChI: InChI=1S/C21H23Cl2FN2O5S/c22-15-10-17(32-18(15)23)20(28)26-8-7-25-19(27)14-6-5-13(9-16(14)24)31-12-3-1-11(2-4-12)21(29)30/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,25,27)(H,26,28)(H,29,30)
• InChIKey: KISBQPDFVMNDJY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid (CID 70840596) is 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)C1CC(Cl)=C(Cl)S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1F.

What is the InChIKey of 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is KISBQPDFVMNDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O5S/c22-15-10-17(32-18(15)23)20(28)26-8-7-25-19(27)14-6-5-13(9-16(14)24)31-12-3-1-11(2-4-12)21(29)30/h5-6,9,11-12,17H,1-4,7-8,10H2,(H,25,27)(H,26,28)(H,29,30).

What are the key properties of 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid?

4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 505.40 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(4,5-dichloro-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]-3-fluorophenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).