methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate

C12H17NO3S — CID 115882141

IUPACmethyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2CCCSC2)o1
InChIInChI=1S/C12H17NO3S/c1-15-12(14)11-5-4-10(16-11)7-13-9-3-2-6-17-8-9/h4-5,9,13H,2-3,6-8H2,1H3
InChIKeyVVALYKUGPHQDMX-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.05
Rot. Bonds4

About methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate

methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate (PubChem CID 115882141) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate
PubChem CID115882141
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC2CCCSC2)o1
InChIInChI=1S/C12H17NO3S/c1-15-12(14)11-5-4-10(16-11)7-13-9-3-2-6-17-8-9/h4-5,9,13H,2-3,6-8H2,1H3
InChIKeyVVALYKUGPHQDMX-UHFFFAOYSA-N
XLogP2.05
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[(3-ethylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 64743370
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-[[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]methyl]furan-2-carboxylate
CID 65471978
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
methyl 5-[[(2-methylcyclopropyl)amino]methyl]furan-2-carboxylate
CID 62396348
methyl 5-[[(6-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylate
CID 55246254
N-[(5-ethylfuran-2-yl)methyl]thiolan-3-amine
CID 103766021
methyl 5-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]furan-2-carboxylate
CID 64922524
methyl 5-[(2-cyclopropylpropylamino)methyl]furan-2-carboxylate
CID 115905012
methyl 5-[[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]methyl]furan-2-carboxylate
CID 107239036
methyl 5-[(dicyclopropylmethylamino)methyl]furan-2-carboxylate
CID 43234866
5-[(cyclohexylamino)methyl]furan-2-carboxamide
CID 115672619

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate (CID 115882141) is methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC2CCCSC2)o1.
What is the InChIKey of methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate?
The InChIKey is VVALYKUGPHQDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-15-12(14)11-5-4-10(16-11)7-13-9-3-2-6-17-8-9/h4-5,9,13H,2-3,6-8H2,1H3.
What are the key properties of methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate?
methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(thian-3-ylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 115882141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).