ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate

C13H17N3O3S — CID 62011639

IUPACethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C13H17N3O3S/c1-3-19-12(18)4-6-16(2)9-11(17)15-13-10(8-14)5-7-20-13/h5,7H,3-4,6,9H2,1-2H3,(H,15,17)
InChIKeyGYPPNDIVOJFPOQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.44
Rot. Bonds7

About ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate

ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate (PubChem CID 62011639) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
PubChem CID62011639
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Nameethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)Nc1sccc1C#N
InChIInChI=1S/C13H17N3O3S/c1-3-19-12(18)4-6-16(2)9-11(17)15-13-10(8-14)5-7-20-13/h5,7H,3-4,6,9H2,1-2H3,(H,15,17)
InChIKeyGYPPNDIVOJFPOQ-UHFFFAOYSA-N
XLogP1.44
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011447
N-(3-cyanothiophen-2-yl)-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8692603
methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
CID 62013277
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(3-cyanothiophen-2-yl)acetamide
CID 79652535
N-(3-cyanothiophen-2-yl)-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 18094910
N-(3-cyanothiophen-2-yl)-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetamide
CID 8711621
N-(3-cyanothiophen-2-yl)-2-[2-(2-fluorophenoxy)ethyl-methylamino]acetamide
CID 26387602
N-(3-cyanothiophen-2-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 9028916
N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 8761244
N-(3-cyanothiophen-2-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetamide
CID 62015152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate (CID 62011639) is ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate is CCOC(=O)CCN(C)CC(=O)Nc1sccc1C#N.
What is the InChIKey of ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
The InChIKey is GYPPNDIVOJFPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-19-12(18)4-6-16(2)9-11(17)15-13-10(8-14)5-7-20-13/h5,7H,3-4,6,9H2,1-2H3,(H,15,17).
What are the key properties of ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate has a molecular weight of 295.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate is sourced from PubChem (CID 62011639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).