ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate

C24H23ClFN3O3S3 — CID 17373217

About ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate

ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 17373217) has the molecular formula C24H23ClFN3O3S3 and a molecular weight of 552.12 g/mol. Its IUPAC name is ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
• PubChem CID: 17373217
• Molecular Formula: C24H23ClFN3O3S3
• Molecular Weight: 552.12 g/mol
• Exact Mass: 551.06
• IUPAC Name: ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl
• InChI: InChI=1S/C24H23ClFN3O3S3/c1-2-32-23(31)19-12-18(10-15-6-4-3-5-7-15)35-22(19)27-24(33)29-28-21(30)14-34-13-16-8-9-17(26)11-20(16)25/h3-9,11-12H,2,10,13-14H2,1H3,(H,28,30)(H2,27,29,33)
• InChIKey: DYSHIXLAMNHXDQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.12
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate (CID 17373217) is ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl.

What is the InChIKey of ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?

The InChIKey is DYSHIXLAMNHXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3S3/c1-2-32-23(31)19-12-18(10-15-6-4-3-5-7-15)35-22(19)27-24(33)29-28-21(30)14-34-13-16-8-9-17(26)11-20(16)25/h3-9,11-12H,2,10,13-14H2,1H3,(H,28,30)(H2,27,29,33).

What are the key properties of ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate?

ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 552.12 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-benzyl-2-[[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 17373217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).