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

C10H14ClNO2S — CID 115252983

IUPACmethyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate
SMILESCCC(CNc1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C10H14ClNO2S/c1-3-7(10(13)14-2)6-12-9-5-4-8(11)15-9/h4-5,7,12H,3,6H2,1-2H3
InChIKeyPYTXDWAOQOIWPV-UHFFFAOYSA-N
MW247.75 g/mol
LogP3.01
Rot. Bonds5

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

methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate (PubChem CID 115252983) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate
PubChem CID115252983
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Namemethyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate
SMILESCCC(CNc1ccc(Cl)s1)C(=O)OC
InChIInChI=1S/C10H14ClNO2S/c1-3-7(10(13)14-2)6-12-9-5-4-8(11)15-9/h4-5,7,12H,3,6H2,1-2H3
InChIKeyPYTXDWAOQOIWPV-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chlorothiophen-2-yl)amino]-3-hydroxybutanoic acid
CID 115122846
methyl 2-(5-chlorothiophen-2-yl)sulfanylbutanoate
CID 117035553
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate
CID 115252982
4-[(5-chlorothiophen-2-yl)amino]butan-2-one
CID 115235367
methyl 2-[(5-chlorothiophen-2-yl)-(methylamino)methyl]butanoate
CID 116960408
methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
CID 115252994
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid
CID 115220996
methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
CID 97008635
methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
CID 115253205
4-amino-N-(5-chlorothiophen-2-yl)-2,2-dimethylbutanamide
CID 115156873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate?
The IUPAC name of methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate (CID 115252983) is methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate?
The canonical SMILES for methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate is CCC(CNc1ccc(Cl)s1)C(=O)OC.
What is the InChIKey of methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate?
The InChIKey is PYTXDWAOQOIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-3-7(10(13)14-2)6-12-9-5-4-8(11)15-9/h4-5,7,12H,3,6H2,1-2H3.
What are the key properties of methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate?
methyl 2-[[(5-chlorothiophen-2-yl)amino]methyl]butanoate has a molecular weight of 247.75 g/mol, XLogP of 3.01, 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)amino]methyl]butanoate is sourced from PubChem (CID 115252983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).