[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C19H18N2O6S — CID 8944300

About [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 8944300) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
• PubChem CID: 8944300
• Molecular Formula: C19H18N2O6S
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.09
• IUPAC Name: [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
• SMILES: C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1sccc1C(N)=O
• InChI: InChI=1S/C19H18N2O6S/c1-11(18(24)21-19-13(17(20)23)6-9-28-19)27-16(22)5-3-12-2-4-14-15(10-12)26-8-7-25-14/h2-6,9-11H,7-8H2,1H3,(H2,20,23)(H,21,24)/b5-3+/t11-/m1/s1
• InChIKey: GGYZJCLGUMMYBK-JOAKQRRISA-N
• XLogP: 2.20
• TPSA: 116.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?

The IUPAC name of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 8944300) is [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?

The canonical SMILES for [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1sccc1C(N)=O.

What is the InChIKey of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?

The InChIKey is GGYZJCLGUMMYBK-JOAKQRRISA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-11(18(24)21-19-13(17(20)23)6-9-28-19)27-16(22)5-3-12-2-4-14-15(10-12)26-8-7-25-14/h2-6,9-11H,7-8H2,1H3,(H2,20,23)(H,21,24)/b5-3+/t11-/m1/s1.

What are the key properties of [(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?

[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 402.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 8944300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).