[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

C16H16FNO5S2 — CID 9309595

IUPAC[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16FNO5S2/c1-9(15(19)18-12-4-5-25(21,22)8-12)23-16(20)14-7-10-6-11(17)2-3-13(10)24-14/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,18,19)/t9-,12+/m1/s1
InChIKeyLZHGWFWPKCHBPI-SKDRFNHKSA-N
MW385.44 g/mol
LogP1.89
Rot. Bonds4

About [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 9309595) has the molecular formula C16H16FNO5S2 and a molecular weight of 385.44 g/mol. Its IUPAC name is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID9309595
Molecular FormulaC16H16FNO5S2
Molecular Weight385.44 g/mol
Exact Mass385.05
IUPAC Name[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16FNO5S2/c1-9(15(19)18-12-4-5-25(21,22)8-12)23-16(20)14-7-10-6-11(17)2-3-13(10)24-14/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,18,19)/t9-,12+/m1/s1
InChIKeyLZHGWFWPKCHBPI-SKDRFNHKSA-N
XLogP1.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8960023
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309659
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975363
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887409
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7887410
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 43029439
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995433
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732487
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578414
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569644
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 9309595) is [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is C[C@@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is LZHGWFWPKCHBPI-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H16FNO5S2/c1-9(15(19)18-12-4-5-25(21,22)8-12)23-16(20)14-7-10-6-11(17)2-3-13(10)24-14/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,18,19)/t9-,12+/m1/s1.
What are the key properties of [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9309595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).