ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate

C13H19ClN2O3S — CID 62011016

IUPACethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C13H19ClN2O3S/c1-4-19-13(18)9-15(2)8-12(17)16(3)7-10-5-6-11(14)20-10/h5-6H,4,7-9H2,1-3H3
InChIKeyHKMORHDTTAAKEU-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.85
Rot. Bonds7

About ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate

ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate (PubChem CID 62011016) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
PubChem CID62011016
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Nameethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C13H19ClN2O3S/c1-4-19-13(18)9-15(2)8-12(17)16(3)7-10-5-6-11(14)20-10/h5-6H,4,7-9H2,1-3H3
InChIKeyHKMORHDTTAAKEU-UHFFFAOYSA-N
XLogP1.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-aminoethyl(methyl)amino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 55103655
methyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]butanoate
CID 62013274
N-[(5-chlorothiophen-2-yl)methyl]-2-[5-hydroxypentyl(methyl)amino]-N-methylacetamide
CID 107204311
N-[(5-chlorothiophen-2-yl)methyl]-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-methylacetamide
CID 62015156
ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
CID 86908410
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate
CID 116537844
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62820318
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 78791448
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethylpentanamide
CID 54869576
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 55357935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate (CID 62011016) is ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate is CCOC(=O)CN(C)CC(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate?
The InChIKey is HKMORHDTTAAKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-4-19-13(18)9-15(2)8-12(17)16(3)7-10-5-6-11(14)20-10/h5-6H,4,7-9H2,1-3H3.
What are the key properties of ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate?
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 318.83 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 62011016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).