methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate

C16H16FNO4S — CID 95615860

IUPACmethyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CNC(=O)[C@H]1CCOC1
InChIInChI=1S/C16H16FNO4S/c1-21-16(20)14-10(7-18-15(19)9-5-6-22-8-9)13-11(17)3-2-4-12(13)23-14/h2-4,9H,5-8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyIUNXNCCITWNQIO-VIFPVBQESA-N
MW337.37 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate

methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 95615860) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate
PubChem CID95615860
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CNC(=O)[C@H]1CCOC1
InChIInChI=1S/C16H16FNO4S/c1-21-16(20)14-10(7-18-15(19)9-5-6-22-8-9)13-11(17)3-2-4-12(13)23-14/h2-4,9H,5-8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyIUNXNCCITWNQIO-VIFPVBQESA-N
XLogP2.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16326347
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4005411
Ethyl 6-[(3-methoxypropanoylamino)methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 53602336
Methyl 4-fluoro-3-[(oxolane-2-carbonylamino)methyl]-1-benzothiophene-2-carboxylate
CID 53615776
Methyl 3-[(cyclopropanecarbonylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 56783089
Methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate
CID 56783090
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 17393282
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 45847861
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 53525107
3-(methoxymethyl)-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 53578133
N-(2-(2-fluorophenyl)-2-methoxypropyl)benzo[b]thiophene-2-carboxamide
CID 90599210
2-(Ethoxycarbonylmethyl-carbamoyl)-5-(4-fluoro-phenyl)-thiophene-3-carboxylic acid methyl ester
CID 67233533

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate (CID 95615860) is methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1CNC(=O)[C@H]1CCOC1.
What is the InChIKey of methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is IUNXNCCITWNQIO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-21-16(20)14-10(7-18-15(19)9-5-6-22-8-9)13-11(17)3-2-4-12(13)23-14/h2-4,9H,5-8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 337.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[[(3S)-oxolane-3-carbonyl]amino]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 95615860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).