[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C20H19FN2O4S — CID 8973970

About [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 8973970) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
• PubChem CID: 8973970
• Molecular Formula: C20H19FN2O4S
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.10
• IUPAC Name: [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
• SMILES: C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1sc2c(c1C(N)=O)CCC2
• InChI: InChI=1S/C20H19FN2O4S/c1-11(27-16(24)10-9-12-5-2-3-7-14(12)21)19(26)23-20-17(18(22)25)13-6-4-8-15(13)28-20/h2-3,5,7,9-11H,4,6,8H2,1H3,(H2,22,25)(H,23,26)/b10-9+/t11-/m0/s1
• InChIKey: SAXBPLPNCIDKEF-USKTWTLRSA-N
• XLogP: 3.06
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The IUPAC name of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 8973970) is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The canonical SMILES for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1sc2c(c1C(N)=O)CCC2.

What is the InChIKey of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

The InChIKey is SAXBPLPNCIDKEF-USKTWTLRSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-11(27-16(24)10-9-12-5-2-3-7-14(12)21)19(26)23-20-17(18(22)25)13-6-4-8-15(13)28-20/h2-3,5,7,9-11H,4,6,8H2,1H3,(H2,22,25)(H,23,26)/b10-9+/t11-/m0/s1.

What are the key properties of [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8973970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).