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

C24H21ClFN3O5S — CID 24857331

IUPACethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate
SMILESCCOC(=O)C(NC(=O)c1ccc(N2COc3cc(NC)c(F)cc3C2=O)cc1)c1ccc(Cl)s1
InChIInChI=1S/C24H21ClFN3O5S/c1-3-33-24(32)21(19-8-9-20(25)35-19)28-22(30)13-4-6-14(7-5-13)29-12-34-18-11-17(27-2)16(26)10-15(18)23(29)31/h4-11,21,27H,3,12H2,1-2H3,(H,28,30)
InChIKeyMNVNMMGXPLVIDS-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.61
Rot. Bonds7

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

ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate (PubChem CID 24857331) has the molecular formula C24H21ClFN3O5S and a molecular weight of 517.97 g/mol. Its IUPAC name is ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate
PubChem CID24857331
Molecular FormulaC24H21ClFN3O5S
Molecular Weight517.97 g/mol
Exact Mass517.09
IUPAC Nameethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate
SMILESCCOC(=O)C(NC(=O)c1ccc(N2COc3cc(NC)c(F)cc3C2=O)cc1)c1ccc(Cl)s1
InChIInChI=1S/C24H21ClFN3O5S/c1-3-33-24(32)21(19-8-9-20(25)35-19)28-22(30)13-4-6-14(7-5-13)29-12-34-18-11-17(27-2)16(26)10-15(18)23(29)31/h4-11,21,27H,3,12H2,1-2H3,(H,28,30)
InChIKeyMNVNMMGXPLVIDS-UHFFFAOYSA-N
XLogP4.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate (CID 24857331) is ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate is CCOC(=O)C(NC(=O)c1ccc(N2COc3cc(NC)c(F)cc3C2=O)cc1)c1ccc(Cl)s1.
What is the InChIKey of ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate?
The InChIKey is MNVNMMGXPLVIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O5S/c1-3-33-24(32)21(19-8-9-20(25)35-19)28-22(30)13-4-6-14(7-5-13)29-12-34-18-11-17(27-2)16(26)10-15(18)23(29)31/h4-11,21,27H,3,12H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate?
ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate has a molecular weight of 517.97 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chlorothiophen-2-yl)-2-[[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]benzoyl]amino]acetate is sourced from PubChem (CID 24857331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).