methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate

C13H19NO3S — CID 79084096

IUPACmethyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N(C)C2CCSC2)o1
InChIInChI=1S/C13H19NO3S/c1-9(14(2)10-6-7-18-8-10)11-4-5-12(17-11)13(15)16-3/h4-5,9-10H,6-8H2,1-3H3
InChIKeyRFMLIOCWVWPZQU-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.56
Rot. Bonds4

About methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate

methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate (PubChem CID 79084096) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate
PubChem CID79084096
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)N(C)C2CCSC2)o1
InChIInChI=1S/C13H19NO3S/c1-9(14(2)10-6-7-18-8-10)11-4-5-12(17-11)13(15)16-3/h4-5,9-10H,6-8H2,1-3H3
InChIKeyRFMLIOCWVWPZQU-UHFFFAOYSA-N
XLogP2.56
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate
CID 79084990
1-(4-ethylphenyl)-2-[methyl(thiolan-3-yl)amino]propan-1-one
CID 62051971
methyl 5-[1-[cyclobutylmethyl(ethyl)amino]ethyl]furan-2-carboxylate
CID 107399553
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
methyl 5-[1-[methyl-[(2-methylcyclopropyl)methyl]amino]ethyl]furan-2-carboxylate
CID 79090070
methyl 5-[1-[(2-amino-2-oxoethyl)-cyclopentylamino]ethyl]furan-2-carboxylate
CID 79085101
5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid
CID 79084182
methyl 5-[1-[methyl(oxan-3-ylmethyl)amino]ethyl]furan-2-carboxylate
CID 79091127
methyl 5-[1-[methyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]furan-2-carboxylate
CID 79084264
1-(4-methylphenyl)-2-[methyl(thiolan-3-yl)amino]propan-1-one
CID 62051389
methyl 5-[1-[[2-(dimethylamino)-2-oxoethyl]-propylamino]ethyl]furan-2-carboxylate
CID 79084995
methyl 5-(1-propylsulfanylethyl)furan-2-carboxylate
CID 79083901

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate (CID 79084096) is methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)N(C)C2CCSC2)o1.
What is the InChIKey of methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate?
The InChIKey is RFMLIOCWVWPZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9(14(2)10-6-7-18-8-10)11-4-5-12(17-11)13(15)16-3/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate?
methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 79084096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).