methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate

C12H17ClN2O3S — CID 65474202

IUPACmethyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
SMILESCOC(=O)C(CN(C)Cc1ccc(Cl)s1)NC(C)=O
InChIInChI=1S/C12H17ClN2O3S/c1-8(16)14-10(12(17)18-3)7-15(2)6-9-4-5-11(13)19-9/h4-5,10H,6-7H2,1-3H3,(H,14,16)
InChIKeyGMELTRGUHSAPQY-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate

methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate (PubChem CID 65474202) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
PubChem CID65474202
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Namemethyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
SMILESCOC(=O)C(CN(C)Cc1ccc(Cl)s1)NC(C)=O
InChIInChI=1S/C12H17ClN2O3S/c1-8(16)14-10(12(17)18-3)7-15(2)6-9-4-5-11(13)19-9/h4-5,10H,6-7H2,1-3H3,(H,14,16)
InChIKeyGMELTRGUHSAPQY-UHFFFAOYSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
CID 115256176
methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
CID 106036862
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
methyl 2-acetamido-3-[methyl(2-methylpropyl)amino]propanoate
CID 65444222
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
methyl 2-acetamido-3-[(5-bromothiophen-3-yl)methyl-methylamino]propanoate
CID 65473228
methyl 2-acetamido-3-[(3-methoxyphenyl)methyl-methylamino]propanoate
CID 65475947
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 65232938
methyl 3-[(5-bromothiophen-2-yl)methyl-methylamino]-2-methylpropanoate
CID 55028537
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine
CID 112555955
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate (CID 65474202) is methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate is COC(=O)C(CN(C)Cc1ccc(Cl)s1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate?
The InChIKey is GMELTRGUHSAPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-8(16)14-10(12(17)18-3)7-15(2)6-9-4-5-11(13)19-9/h4-5,10H,6-7H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate?
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate has a molecular weight of 304.80 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 65474202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).