methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate

C16H16FNO4S — CID 56783090

IUPACmethyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CCOC1
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)
InChIKeyIUNXNCCITWNQIO-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.48
Rot. Bonds4

About methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate

methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 56783090) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate
PubChem CID56783090
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Namemethyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CCOC1
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)
InChIKeyIUNXNCCITWNQIO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate (CID 56783090) is methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CCOC1.
What is the InChIKey of methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is IUNXNCCITWNQIO-UHFFFAOYSA-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).
What are the key properties of methyl 4-fluoro-3-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate?
methyl 4-fluoro-3-[(oxolane-3-carbonylamino)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-[(oxolane-3-carbonylamino)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 56783090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).