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

C21H17ClFN3O4S — CID 68808433

IUPAC(2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(N[C@@H](C(=O)O)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C21H17ClFN3O4S/c1-24-15-9-16-13(8-14(15)23)20(27)26(10-30-16)12-4-2-11(3-5-12)25-19(21(28)29)17-6-7-18(22)31-17/h2-9,19,24-25H,10H2,1H3,(H,28,29)/t19-/m1/s1
InChIKeyROPPYPMVIBVDIU-LJQANCHMSA-N
MW461.90 g/mol
LogP4.82
Rot. Bonds6

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

(2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid (PubChem CID 68808433) has the molecular formula C21H17ClFN3O4S and a molecular weight of 461.90 g/mol. Its IUPAC name is (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid
PubChem CID68808433
Molecular FormulaC21H17ClFN3O4S
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC Name(2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(N[C@@H](C(=O)O)c3ccc(Cl)s3)cc1)CO2
InChIInChI=1S/C21H17ClFN3O4S/c1-24-15-9-16-13(8-14(15)23)20(27)26(10-30-16)12-4-2-11(3-5-12)25-19(21(28)29)17-6-7-18(22)31-17/h2-9,19,24-25H,10H2,1H3,(H,28,29)/t19-/m1/s1
InChIKeyROPPYPMVIBVDIU-LJQANCHMSA-N
XLogP4.82
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid?
The IUPAC name of (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid (CID 68808433) is (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid.
What is the SMILES notation for (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid?
The canonical SMILES for (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid is CNc1cc2c(cc1F)C(=O)N(c1ccc(N[C@@H](C(=O)O)c3ccc(Cl)s3)cc1)CO2.
What is the InChIKey of (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid?
The InChIKey is ROPPYPMVIBVDIU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17ClFN3O4S/c1-24-15-9-16-13(8-14(15)23)20(27)26(10-30-16)12-4-2-11(3-5-12)25-19(21(28)29)17-6-7-18(22)31-17/h2-9,19,24-25H,10H2,1H3,(H,28,29)/t19-/m1/s1.
What are the key properties of (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid?
(2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid has a molecular weight of 461.90 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]acetic acid is sourced from PubChem (CID 68808433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).