methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate

C13H19N3O4S — CID 46808882

IUPACmethyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)CC(=O)N(C)C
InChIInChI=1S/C13H19N3O4S/c1-15(2)11(18)8-16(3)7-10(17)14-9-5-6-21-12(9)13(19)20-4/h5-6H,7-8H2,1-4H3,(H,14,17)
InChIKeyMKCCRKQXPSCYNF-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.49
Rot. Bonds6

About methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate (PubChem CID 46808882) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
PubChem CID46808882
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN(C)CC(=O)N(C)C
InChIInChI=1S/C13H19N3O4S/c1-15(2)11(18)8-16(3)7-10(17)14-9-5-6-21-12(9)13(19)20-4/h5-6H,7-8H2,1-4H3,(H,14,17)
InChIKeyMKCCRKQXPSCYNF-UHFFFAOYSA-N
XLogP0.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 38344560
methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 24566418
methyl 3-[[2-[(2-bromophenyl)methyl-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 24565660
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[(2-thiophen-3-ylacetyl)amino]thiophene-2-carboxylate
CID 43408027
methyl 3-[[2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetyl]amino]thiophene-2-carboxylate
CID 24565982
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-[[2-(cyclopropylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703682

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate (CID 46808882) is methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN(C)CC(=O)N(C)C.
What is the InChIKey of methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is MKCCRKQXPSCYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15(2)11(18)8-16(3)7-10(17)14-9-5-6-21-12(9)13(19)20-4/h5-6H,7-8H2,1-4H3,(H,14,17).
What are the key properties of methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 46808882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).