3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide

C27H23FN4O5S — CID 92853799

About 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide

3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 92853799) has the molecular formula C27H23FN4O5S and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide
• PubChem CID: 92853799
• Molecular Formula: C27H23FN4O5S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.14
• IUPAC Name: 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide
• SMILES: O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(F)cc4c3OCOC4)N2C1=O)NCc1ccco1
• InChI: InChI=1S/C27H23FN4O5S/c28-18-10-16-13-35-15-37-24(16)17(11-18)14-38-27-31-21-6-2-1-5-20(21)25-30-22(26(34)32(25)27)7-8-23(33)29-12-19-4-3-9-36-19/h1-6,9-11,22H,7-8,12-15H2,(H,29,33)/t22-/m0/s1
• InChIKey: SAFUZACSHMBMTP-QFIPXVFZSA-N
• XLogP: 4.27
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide?

The IUPAC name of 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide (CID 92853799) is 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide?

The canonical SMILES for 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cc(F)cc4c3OCOC4)N2C1=O)NCc1ccco1.

What is the InChIKey of 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide?

The InChIKey is SAFUZACSHMBMTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23FN4O5S/c28-18-10-16-13-35-15-37-24(16)17(11-18)14-38-27-31-21-6-2-1-5-20(21)25-30-22(26(34)32(25)27)7-8-23(33)29-12-19-4-3-9-36-19/h1-6,9-11,22H,7-8,12-15H2,(H,29,33)/t22-/m0/s1.

What are the key properties of 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide?

3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 534.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 92853799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).