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

C23H19ClFN3O5S — CID 24857149

IUPAC2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(CC(=O)NC(C(=O)O)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C23H19ClFN3O5S/c1-26-16-10-17-14(9-15(16)25)22(30)28(11-33-17)13-4-2-12(3-5-13)8-20(29)27-21(23(31)32)18-6-7-19(24)34-18/h2-7,9-10,21,26H,8,11H2,1H3,(H,27,29)(H,31,32)
InChIKeyXHLQCZHQLJMPNX-UHFFFAOYSA-N
MW503.94 g/mol
LogP4.06
Rot. Bonds7

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

2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid (PubChem CID 24857149) has the molecular formula C23H19ClFN3O5S and a molecular weight of 503.94 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid
PubChem CID24857149
Molecular FormulaC23H19ClFN3O5S
Molecular Weight503.94 g/mol
Exact Mass503.07
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(CC(=O)NC(C(=O)O)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C23H19ClFN3O5S/c1-26-16-10-17-14(9-15(16)25)22(30)28(11-33-17)13-4-2-12(3-5-13)8-20(29)27-21(23(31)32)18-6-7-19(24)34-18/h2-7,9-10,21,26H,8,11H2,1H3,(H,27,29)(H,31,32)
InChIKeyXHLQCZHQLJMPNX-UHFFFAOYSA-N
XLogP4.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid (CID 24857149) is 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid is CNc1cc2c(cc1F)C(=O)N(c1ccc(CC(=O)NC(C(=O)O)c3ccc(Cl)s3)cc1)CO2.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid?
The InChIKey is XHLQCZHQLJMPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O5S/c1-26-16-10-17-14(9-15(16)25)22(30)28(11-33-17)13-4-2-12(3-5-13)8-20(29)27-21(23(31)32)18-6-7-19(24)34-18/h2-7,9-10,21,26H,8,11H2,1H3,(H,27,29)(H,31,32).
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid?
2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid has a molecular weight of 503.94 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-[[2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 24857149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).