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

IUPAC2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(C(=O)N(CC(=O)O)Cc3ccc(Cl)s3)cc1)CO2
InChIInChI=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)
InChIKeyPPPKNOXKTZKJPD-UHFFFAOYSA-N
MW503.94 g/mol
LogP4.31
Rot. Bonds7

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 Name2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid
PubChem CID24857238
Molecular FormulaC23H19ClFN3O5S
Molecular Weight503.94 g/mol
Exact Mass503.07
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(C(=O)N(CC(=O)O)Cc3ccc(Cl)s3)cc1)CO2
InChIInChI=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)
InChIKeyPPPKNOXKTZKJPD-UHFFFAOYSA-N
XLogP4.31
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).