4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H19N3O3S — CID 99698577

About 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 99698577) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 99698577
• Molecular Formula: C18H19N3O3S
• Molecular Weight: 357.44 g/mol
• Exact Mass: 357.11
• IUPAC Name: 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: O=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1ccc2c(=O)[nH]c(=S)[nH]c2c1
• InChI: InChI=1S/C18H19N3O3S/c22-15(9-2-3-10-12(8-9)19-17(25)21-16(10)23)20-13-11-4-7-24-14(11)18(13)5-1-6-18/h2-3,8,11,13-14H,1,4-7H2,(H,20,22)(H2,19,21,23,25)/t11-,13+,14-/m0/s1
• InChIKey: AUVYGMYXJGZACE-YUTCNCBUSA-N
• XLogP: 2.27
• TPSA: 86.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.44
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 99698577) is 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is O=C(N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1ccc2c(=O)[nH]c(=S)[nH]c2c1.

What is the InChIKey of 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is AUVYGMYXJGZACE-YUTCNCBUSA-N. The full InChI is InChI=1S/C18H19N3O3S/c22-15(9-2-3-10-12(8-9)19-17(25)21-16(10)23)20-13-11-4-7-24-14(11)18(13)5-1-6-18/h2-3,8,11,13-14H,1,4-7H2,(H,20,22)(H2,19,21,23,25)/t11-,13+,14-/m0/s1.

What are the key properties of 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 99698577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).