ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

C20H19ClF3N3O4S — CID 5322264

About ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate

ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 5322264) has the molecular formula C20H19ClF3N3O4S and a molecular weight of 489.90 g/mol. Its IUPAC name is ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

• Compound Name: ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
• PubChem CID: 5322264
• Molecular Formula: C20H19ClF3N3O4S
• Molecular Weight: 489.90 g/mol
• Exact Mass: 489.07
• IUPAC Name: ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
• SMILES: CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F
• InChI: InChI=1S/C20H19ClF3N3O4S/c1-2-31-18(30)19(20(22,23)24,26-16(29)10-6-3-4-8-12(10)21)27-17-14(15(25)28)11-7-5-9-13(11)32-17/h3-4,6,8,27H,2,5,7,9H2,1H3,(H2,25,28)(H,26,29)
• InChIKey: XJKGAQZYFNGUAM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.90
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?

The IUPAC name of ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate (CID 5322264) is ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate.

What is the SMILES notation for ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?

The canonical SMILES for ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)c1ccccc1Cl)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F.

What is the InChIKey of ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?

The InChIKey is XJKGAQZYFNGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O4S/c1-2-31-18(30)19(20(22,23)24,26-16(29)10-6-3-4-8-12(10)21)27-17-14(15(25)28)11-7-5-9-13(11)32-17/h3-4,6,8,27H,2,5,7,9H2,1H3,(H2,25,28)(H,26,29).

What are the key properties of ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate?

ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 489.90 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 5322264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).