4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

C25H27ClN2O5S — CID 70840634

About 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70840634) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 g/mol. Its IUPAC name is 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 70840634
• Molecular Formula: C25H27ClN2O5S
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.13
• IUPAC Name: 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(NCCNC(=O)C1Cc2cccc(Cl)c2S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
• InChI: InChI=1S/C25H27ClN2O5S/c26-20-3-1-2-17-14-21(34-22(17)20)24(30)28-13-12-27-23(29)15-4-8-18(9-5-15)33-19-10-6-16(7-11-19)25(31)32/h1-5,8-9,16,19,21H,6-7,10-14H2,(H,27,29)(H,28,30)(H,31,32)
• InChIKey: HSGTWLHVJOIWGM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	3.93
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-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 70840634) is 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(NCCNC(=O)C1Cc2cccc(Cl)c2S1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.

What is the InChIKey of 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is HSGTWLHVJOIWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c26-20-3-1-2-17-14-21(34-22(17)20)24(30)28-13-12-27-23(29)15-4-8-18(9-5-15)33-19-10-6-16(7-11-19)25(31)32/h1-5,8-9,16,19,21H,6-7,10-14H2,(H,27,29)(H,28,30)(H,31,32).

What are the key properties of 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 503.02 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(7-chloro-2,3-dihydro-1-benzothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70840634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).