methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate

C10H15NO2S — CID 66097243

IUPACmethyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate
SMILESCOC(=O)CC(C)(CN)c1ccsc1
InChIInChI=1S/C10H15NO2S/c1-10(7-11,5-9(12)13-2)8-3-4-14-6-8/h3-4,6H,5,7,11H2,1-2H3
InChIKeyFDBOWCMCJOIPHU-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.53
Rot. Bonds4

About methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate

methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate (PubChem CID 66097243) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate
PubChem CID66097243
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Namemethyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate
SMILESCOC(=O)CC(C)(CN)c1ccsc1
InChIInChI=1S/C10H15NO2S/c1-10(7-11,5-9(12)13-2)8-3-4-14-6-8/h3-4,6H,5,7,11H2,1-2H3
InChIKeyFDBOWCMCJOIPHU-UHFFFAOYSA-N
XLogP1.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate?
The IUPAC name of methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate (CID 66097243) is methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate.
What is the SMILES notation for methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate?
The canonical SMILES for methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate is COC(=O)CC(C)(CN)c1ccsc1.
What is the InChIKey of methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate?
The InChIKey is FDBOWCMCJOIPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-10(7-11,5-9(12)13-2)8-3-4-14-6-8/h3-4,6H,5,7,11H2,1-2H3.
What are the key properties of methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate?
methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate has a molecular weight of 213.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-methyl-3-thiophen-3-ylbutanoate is sourced from PubChem (CID 66097243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).