methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate

C12H17NO2S — CID 112581631

IUPACmethyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate
SMILESCCc1ccsc1CN1CCC1C(=O)OC
InChIInChI=1S/C12H17NO2S/c1-3-9-5-7-16-11(9)8-13-6-4-10(13)12(14)15-2/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyPFAZUZVGHOGJJD-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.06
Rot. Bonds4

About methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate

methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate (PubChem CID 112581631) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate
PubChem CID112581631
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate
SMILESCCc1ccsc1CN1CCC1C(=O)OC
InChIInChI=1S/C12H17NO2S/c1-3-9-5-7-16-11(9)8-13-6-4-10(13)12(14)15-2/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyPFAZUZVGHOGJJD-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate (CID 112581631) is methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate is CCc1ccsc1CN1CCC1C(=O)OC.
What is the InChIKey of methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate?
The InChIKey is PFAZUZVGHOGJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-9-5-7-16-11(9)8-13-6-4-10(13)12(14)15-2/h5,7,10H,3-4,6,8H2,1-2H3.
What are the key properties of methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate?
methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-ethylthiophen-2-yl)methyl]azetidine-2-carboxylate is sourced from PubChem (CID 112581631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).