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

C18H19N3O6S — CID 3931549

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 3931549) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-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)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
• PubChem CID: 3931549
• Molecular Formula: C18H19N3O6S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.10
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
• SMILES: O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H19N3O6S/c22-16(19-12-5-7-28(25,26)10-12)9-27-18(24)11-3-4-13-14(8-11)20-15-2-1-6-21(15)17(13)23/h3-4,8,12H,1-2,5-7,9-10H2,(H,19,22)
• InChIKey: IVROBMFISZYXCG-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 124.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-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)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 3931549) is [2-[(1,1-dioxothiolan-3-yl)amino]-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)amino]-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)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)NC1CCS(=O)(=O)C1.

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

The InChIKey is IVROBMFISZYXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-16(19-12-5-7-28(25,26)10-12)9-27-18(24)11-3-4-13-14(8-11)20-15-2-1-6-21(15)17(13)23/h3-4,8,12H,1-2,5-7,9-10H2,(H,19,22).

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

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 405.43 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 3931549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).