methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

C16H15NO4S — CID 46085576

IUPACmethyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CNC(=O)c1cccs1)O2
InChIInChI=1S/C16H15NO4S/c1-20-16(19)10-4-5-13-11(7-10)8-12(21-13)9-17-15(18)14-3-2-6-22-14/h2-7,12H,8-9H2,1H3,(H,17,18)
InChIKeyRASRHWKRWXDBGJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 46085576) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID46085576
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Namemethyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CNC(=O)c1cccs1)O2
InChIInChI=1S/C16H15NO4S/c1-20-16(19)10-4-5-13-11(7-10)8-12(21-13)9-17-15(18)14-3-2-6-22-14/h2-7,12H,8-9H2,1H3,(H,17,18)
InChIKeyRASRHWKRWXDBGJ-UHFFFAOYSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
methyl (2R)-2-[[(2,4-dimethylbenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92757935
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085665
methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085670
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548401
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
CID 42381976
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 92758303

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (CID 46085576) is methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)CC(CNC(=O)c1cccs1)O2.
What is the InChIKey of methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is RASRHWKRWXDBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-20-16(19)10-4-5-13-11(7-10)8-12(21-13)9-17-15(18)14-3-2-6-22-14/h2-7,12H,8-9H2,1H3,(H,17,18).
What are the key properties of methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(thiophene-2-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 46085576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).