ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate

C21H21F3N2O4S2 — CID 30844708

IUPACethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)s1
InChIInChI=1S/C21H21F3N2O4S2/c1-3-5-12-9-13(20(29)30-4-2)19(31-12)26-17(27)10-16-18(28)25-14-8-11(21(22,23)24)6-7-15(14)32-16/h6-9,16H,3-5,10H2,1-2H3,(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyXXXGZAAZNGIJTC-INIZCTEOSA-N
MW486.54 g/mol
LogP5.34
Rot. Bonds7

About ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate

ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate (PubChem CID 30844708) has the molecular formula C21H21F3N2O4S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate
PubChem CID30844708
Molecular FormulaC21H21F3N2O4S2
Molecular Weight486.54 g/mol
Exact Mass486.09
IUPAC Nameethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)s1
InChIInChI=1S/C21H21F3N2O4S2/c1-3-5-12-9-13(20(29)30-4-2)19(31-12)26-17(27)10-16-18(28)25-14-8-11(21(22,23)24)6-7-15(14)32-16/h6-9,16H,3-5,10H2,1-2H3,(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyXXXGZAAZNGIJTC-INIZCTEOSA-N
XLogP5.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
CID 42927248
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-(2-propoxyphenyl)acetamide
CID 2856384
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
methyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]acetate
CID 41037179
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-[4-(diethylamino)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 46410256
methyl 5-ethyl-2-[[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiophene-3-carboxylate
CID 1093106
[4-[[2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]phenyl] acetate
CID 1073064
N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1190330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate (CID 30844708) is ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate is CCCc1cc(C(=O)OCC)c(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)s1.
What is the InChIKey of ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate?
The InChIKey is XXXGZAAZNGIJTC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F3N2O4S2/c1-3-5-12-9-13(20(29)30-4-2)19(31-12)26-17(27)10-16-18(28)25-14-8-11(21(22,23)24)6-7-15(14)32-16/h6-9,16H,3-5,10H2,1-2H3,(H,25,28)(H,26,27)/t16-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate?
ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate has a molecular weight of 486.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]-5-propylthiophene-3-carboxylate is sourced from PubChem (CID 30844708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).