2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid

C23H19ClFN3O5S — CID 24857238

About 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid

2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid (PubChem CID 24857238) has the molecular formula C23H19ClFN3O5S and a molecular weight of 503.94 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid
• PubChem CID: 24857238
• Molecular Formula: C23H19ClFN3O5S
• Molecular Weight: 503.94 g/mol
• Exact Mass: 503.07
• IUPAC Name: 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid
• SMILES: CNc1cc2c(cc1F)C(=O)N(c1ccc(C(=O)N(CC(=O)O)Cc3ccc(Cl)s3)cc1)CO2
• InChI: InChI=1S/C23H19ClFN3O5S/c1-26-18-9-19-16(8-17(18)25)23(32)28(12-33-19)14-4-2-13(3-5-14)22(31)27(11-21(29)30)10-15-6-7-20(24)34-15/h2-9,26H,10-12H2,1H3,(H,29,30)
• InChIKey: PPPKNOXKTZKJPD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.94
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid?

The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid (CID 24857238) is 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid is CNc1cc2c(cc1F)C(=O)N(c1ccc(C(=O)N(CC(=O)O)Cc3ccc(Cl)s3)cc1)CO2.

What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid?

The InChIKey is PPPKNOXKTZKJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O5S/c1-26-18-9-19-16(8-17(18)25)23(32)28(12-33-19)14-4-2-13(3-5-14)22(31)27(11-21(29)30)10-15-6-7-20(24)34-15/h2-9,26H,10-12H2,1H3,(H,29,30).

What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid?

2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid has a molecular weight of 503.94 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid is sourced from PubChem (CID 24857238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).