[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C19H21N3O6S — CID 3253265

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 3253265) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
• PubChem CID: 3253265
• Molecular Formula: C19H21N3O6S
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.12
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
• SMILES: CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H21N3O6S/c1-21(13-6-8-29(26,27)11-13)17(23)10-28-19(25)12-4-5-14-15(9-12)20-16-3-2-7-22(16)18(14)24/h4-5,9,13H,2-3,6-8,10-11H2,1H3
• InChIKey: CJMADXMVJOUFNR-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 115.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 3253265) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is CN(C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)C1CCS(=O)(=O)C1.

What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

The InChIKey is CJMADXMVJOUFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-21(13-6-8-29(26,27)11-13)17(23)10-28-19(25)12-4-5-14-15(9-12)20-16-3-2-7-22(16)18(14)24/h4-5,9,13H,2-3,6-8,10-11H2,1H3.

What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 3253265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).