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

C19H20N2O4S2 — CID 8953757

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

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8953757) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 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-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)prop-2-enoate
• PubChem CID: 8953757
• Molecular Formula: C19H20N2O4S2
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.09
• IUPAC Name: [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
• SMILES: Cc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)s1
• InChI: InChI=1S/C19H20N2O4S2/c1-10-6-7-12(26-10)8-9-15(22)25-11(2)18(24)21-19-16(17(20)23)13-4-3-5-14(13)27-19/h6-9,11H,3-5H2,1-2H3,(H2,20,23)(H,21,24)/b9-8+/t11-/m0/s1
• InChIKey: UXXCWEDPDNMSMN-FBOQAHMBSA-N
• XLogP: 3.29
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)prop-2-enoate (CID 8953757) is [(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)s1.

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-(5-methylthiophen-2-yl)prop-2-enoate?

The InChIKey is UXXCWEDPDNMSMN-FBOQAHMBSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-10-6-7-12(26-10)8-9-15(22)25-11(2)18(24)21-19-16(17(20)23)13-4-3-5-14(13)27-19/h6-9,11H,3-5H2,1-2H3,(H2,20,23)(H,21,24)/b9-8+/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-(5-methylthiophen-2-yl)prop-2-enoate?

[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 404.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8953757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).