methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate

C13H18N2O4S — CID 61383225

IUPACmethyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate
SMILESCCN(CC(=O)OC)C(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-3-15(9-12(17)19-2)11(16)6-7-14-13(18)10-5-4-8-20-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,18)
InChIKeyXTMSSZYBQWVOTK-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.89
Rot. Bonds7

About methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate

methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate (PubChem CID 61383225) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate
PubChem CID61383225
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate
SMILESCCN(CC(=O)OC)C(=O)CCNC(=O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-3-15(9-12(17)19-2)11(16)6-7-14-13(18)10-5-4-8-20-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,18)
InChIKeyXTMSSZYBQWVOTK-UHFFFAOYSA-N
XLogP0.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(diethylamino)-2-oxoethyl]-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 31370204
3-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]-2-methylpropanoic acid
CID 62825794
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[3-[2-hydroxyethyl(2-methoxyethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 115902337
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 46812642
butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
ethyl 2-[ethyl-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetate
CID 61012379
methyl 3-[ethyl-[2-(thiophene-2-carbonylamino)propanoyl]amino]propanoate
CID 61009497
N-(3-amino-3-oxopropyl)thiophene-2-carboxamide
CID 43236649
N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 60653313
N-[4-[cyclopentyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 134060864
N-[3-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 31285107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate?
The IUPAC name of methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate (CID 61383225) is methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate is CCN(CC(=O)OC)C(=O)CCNC(=O)c1cccs1.
What is the InChIKey of methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate?
The InChIKey is XTMSSZYBQWVOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-15(9-12(17)19-2)11(16)6-7-14-13(18)10-5-4-8-20-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,14,18).
What are the key properties of methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate?
methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate has a molecular weight of 298.36 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]acetate is sourced from PubChem (CID 61383225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).