methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate

C12H17NO5S — CID 43424921

IUPACmethyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2(C)CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H17NO5S/c1-12(5-6-19(15,16)8-12)13-7-9-3-4-10(18-9)11(14)17-2/h3-4,13H,5-8H2,1-2H3
InChIKeyHNYQFWDDVWHOMX-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.73
Rot. Bonds4

About methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate

methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate (PubChem CID 43424921) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
PubChem CID43424921
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2(C)CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H17NO5S/c1-12(5-6-19(15,16)8-12)13-7-9-3-4-10(18-9)11(14)17-2/h3-4,13H,5-8H2,1-2H3
InChIKeyHNYQFWDDVWHOMX-UHFFFAOYSA-N
XLogP0.73
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-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

methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415953
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]methyl]furan-2-carboxylate
CID 62551826
methyl 5-[(butan-2-ylamino)methyl]furan-2-carboxylate chloride
CID 53314358
N-[[4-(diethylamino)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679696
methyl 5-[[[1-(1,3-thiazol-2-yl)cyclopentyl]amino]methyl]furan-2-carboxylate
CID 71983376
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-propan-2-ylacetamide
CID 60720147
methyl 5-[(1,3-dihydroxypropan-2-ylamino)methyl]furan-2-carboxylate
CID 65314992
methyl 5-[[(4-methyloxan-4-yl)methylamino]methyl]furan-2-carboxylate
CID 103923521
4-(methoxymethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 43020389

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate (CID 43424921) is methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC2(C)CCS(=O)(=O)C2)o1.
What is the InChIKey of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate?
The InChIKey is HNYQFWDDVWHOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-12(5-6-19(15,16)8-12)13-7-9-3-4-10(18-9)11(14)17-2/h3-4,13H,5-8H2,1-2H3.
What are the key properties of methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate?
methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 43424921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).