methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate

C11H16ClNO2S — CID 116960408

IUPACmethyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-4-7(11(14)15-3)10(13-2)8-5-6-9(12)16-8/h5-7,10,13H,4H2,1-3H3
InChIKeyPPOLOXBSEOOMDF-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate

methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate (PubChem CID 116960408) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
PubChem CID116960408
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
SMILESCCC(C(=O)OC)C(NC)c1ccc(Cl)s1
InChIInChI=1S/C11H16ClNO2S/c1-4-7(11(14)15-3)10(13-2)8-5-6-9(12)16-8/h5-7,10,13H,4H2,1-3H3
InChIKeyPPOLOXBSEOOMDF-UHFFFAOYSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
CID 97008635
ethyl 2-(5-chlorothiophen-2-yl)-2-sulfanylacetate
CID 170987502
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
methyl 2-[(2-bromophenyl)-(methylamino)methyl]butanoate
CID 116960444
1-(5-chlorothiophen-2-yl)propan-1-amine;oxalic acid
CID 19830112
methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate
CID 117035553
methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404
2-amino-N-[1-(5-chlorothiophen-2-yl)propyl]-3-methoxypropanamide;hydrochloride
CID 120989904
methyl 2-(5-chlorothiophen-2-yl)-3-(4-hydroxyphenoxy)propanoate
CID 117241127
[1-(5-chlorothiophen-2-yl)-2-ethoxybutyl]hydrazine
CID 105271107
2-amino-2-(5-chlorothiophen-2-yl)-N-methylacetamide
CID 116850381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate?
The IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate (CID 116960408) is methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate?
The canonical SMILES for methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate is CCC(C(=O)OC)C(NC)c1ccc(Cl)s1.
What is the InChIKey of methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate?
The InChIKey is PPOLOXBSEOOMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-4-7(11(14)15-3)10(13-2)8-5-6-9(12)16-8/h5-7,10,13H,4H2,1-3H3.
What are the key properties of methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate?
methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate has a molecular weight of 261.77 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate is sourced from PubChem (CID 116960408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).