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

C23H19ClN2O5S — CID 24857420

IUPAC2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid
SMILESCCc1ccc2c(c1)C(=O)N(c1ccc(C(=O)NC(C(=O)O)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C23H19ClN2O5S/c1-2-13-3-8-17-16(11-13)22(28)26(12-31-17)15-6-4-14(5-7-15)21(27)25-20(23(29)30)18-9-10-19(24)32-18/h3-11,20H,2,12H2,1H3,(H,25,27)(H,29,30)
InChIKeyLXUWUQPYWXGMLN-UHFFFAOYSA-N
MW470.93 g/mol
LogP4.52
Rot. Bonds6

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

2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid (PubChem CID 24857420) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid
PubChem CID24857420
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Name2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid
SMILESCCc1ccc2c(c1)C(=O)N(c1ccc(C(=O)NC(C(=O)O)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C23H19ClN2O5S/c1-2-13-3-8-17-16(11-13)22(28)26(12-31-17)15-6-4-14(5-7-15)21(27)25-20(23(29)30)18-9-10-19(24)32-18/h3-11,20H,2,12H2,1H3,(H,25,27)(H,29,30)
InChIKeyLXUWUQPYWXGMLN-UHFFFAOYSA-N
XLogP4.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid (CID 24857420) is 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid is CCc1ccc2c(c1)C(=O)N(c1ccc(C(=O)NC(C(=O)O)c3ccc(Cl)s3)cc1)CO2.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid?
The InChIKey is LXUWUQPYWXGMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-2-13-3-8-17-16(11-13)22(28)26(12-31-17)15-6-4-14(5-7-15)21(27)25-20(23(29)30)18-9-10-19(24)32-18/h3-11,20H,2,12H2,1H3,(H,25,27)(H,29,30).
What are the key properties of 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid?
2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid has a molecular weight of 470.93 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-2-[[4-(6-ethyl-4-oxo-2H-1,3-benzoxazin-3-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 24857420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).