methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate

C10H14ClNO2S — CID 60694442

IUPACmethyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(Cl)s1
InChIInChI=1S/C10H14ClNO2S/c1-14-10(13)3-2-6-12-7-8-4-5-9(11)15-8/h4-5,12H,2-3,6-7H2,1H3
InChIKeyYJLBEMZFDFFPFG-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.44
Rot. Bonds6

About methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate

methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate (PubChem CID 60694442) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate
PubChem CID60694442
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Namemethyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(Cl)s1
InChIInChI=1S/C10H14ClNO2S/c1-14-10(13)3-2-6-12-7-8-4-5-9(11)15-8/h4-5,12H,2-3,6-7H2,1H3
InChIKeyYJLBEMZFDFFPFG-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
CID 60782313
4-[(5-chlorothiophen-2-yl)methylamino]butanamide
CID 60863033
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
CID 43139690
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
CID 106036894
ethyl 6-[2-(5-chlorothiophen-2-yl)ethylamino]hexanoate
CID 106036708
methyl 2-[5-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149
N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine
CID 112742514
methyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]butanoate
CID 62013274
methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
CID 54917794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate (CID 60694442) is methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate is COC(=O)CCCNCc1ccc(Cl)s1.
What is the InChIKey of methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate?
The InChIKey is YJLBEMZFDFFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-14-10(13)3-2-6-12-7-8-4-5-9(11)15-8/h4-5,12H,2-3,6-7H2,1H3.
What are the key properties of methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate?
methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate has a molecular weight of 247.75 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate is sourced from PubChem (CID 60694442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).