[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C20H23N3O4S — CID 9308245

About [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 9308245) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• PubChem CID: 9308245
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
• SMILES: Cc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c(C)n1C1CC1
• InChI: InChI=1S/C20H23N3O4S/c1-11-10-14(12(2)23(11)15-5-6-15)4-7-17(24)27-13(3)19(26)22-20-16(18(21)25)8-9-28-20/h4,7-10,13,15H,5-6H2,1-3H3,(H2,21,25)(H,22,26)/b7-4+/t13-/m1/s1
• InChIKey: QTQVCCMYGRZLIJ-WXJAXGNASA-N
• XLogP: 3.18
• TPSA: 103.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	3.18
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 [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The IUPAC name of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 9308245) is [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The canonical SMILES for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c(C)n1C1CC1.

What is the InChIKey of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

The InChIKey is QTQVCCMYGRZLIJ-WXJAXGNASA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-11-10-14(12(2)23(11)15-5-6-15)4-7-17(24)27-13(3)19(26)22-20-16(18(21)25)8-9-28-20/h4,7-10,13,15H,5-6H2,1-3H3,(H2,21,25)(H,22,26)/b7-4+/t13-/m1/s1.

What are the key properties of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 401.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 9308245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).