[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

C17H14FNO3S2 — CID 9309649

IUPAC[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NCc1cccs1
InChIInChI=1S/C17H14FNO3S2/c1-10(16(20)19-9-13-3-2-6-23-13)22-17(21)15-8-11-7-12(18)4-5-14(11)24-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyYTEUAHLSUMYORF-SNVBAGLBSA-N
MW363.44 g/mol
LogP3.96
Rot. Bonds5

About [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9309649) has the molecular formula C17H14FNO3S2 and a molecular weight of 363.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9309649
Molecular FormulaC17H14FNO3S2
Molecular Weight363.44 g/mol
Exact Mass363.04
IUPAC Name[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NCc1cccs1
InChIInChI=1S/C17H14FNO3S2/c1-10(16(20)19-9-13-3-2-6-23-13)22-17(21)15-8-11-7-12(18)4-5-14(11)24-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyYTEUAHLSUMYORF-SNVBAGLBSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 9059987
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029439
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309642
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960081
2-(2-chloro-4-fluorophenoxy)-N-(thiophen-2-ylmethyl)propanamide
CID 86909514
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
CID 46629469
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977145
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091779
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 9309649) is [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NCc1cccs1.
What is the InChIKey of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is YTEUAHLSUMYORF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14FNO3S2/c1-10(16(20)19-9-13-3-2-6-23-13)22-17(21)15-8-11-7-12(18)4-5-14(11)24-15/h2-8,10H,9H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9309649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).