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

C13H19N3O4S — CID 62011447

IUPACethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C13H19N3O4S/c1-3-20-11(18)4-6-16(2)8-10(17)15-13-9(12(14)19)5-7-21-13/h5,7H,3-4,6,8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyVQUNIIRIPSYTCE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.67
Rot. Bonds8

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

ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate (PubChem CID 62011447) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
PubChem CID62011447
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nameethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C13H19N3O4S/c1-3-20-11(18)4-6-16(2)8-10(17)15-13-9(12(14)19)5-7-21-13/h5,7H,3-4,6,8H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyVQUNIIRIPSYTCE-UHFFFAOYSA-N
XLogP0.67
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-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

ethyl 4-[(3-carbamoylthiophen-2-yl)amino]-4-oxobutanoate
CID 60660981
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011639
2-[3-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]propanoylamino]thiophene-3-carboxamide
CID 56549482
2-[[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]acetyl]amino]thiophene-3-carboxamide
CID 8586967
2-[[2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetyl]amino]thiophene-3-carboxamide
CID 9028907
2-[[2-[(5-bromothiophen-2-yl)methyl-methylamino]acetyl]amino]thiophene-3-carboxamide
CID 9299662
ethyl 3-[methyl-[2-(2-methylanilino)-2-oxoethyl]amino]propanoate
CID 62012599
2-[[2-[(3-methoxyphenyl)methyl-methylamino]acetyl]amino]thiophene-3-carboxamide
CID 8794919
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]propanoate
CID 60704458
2-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 63646484
2-[[2-[methyl(piperidin-4-ylmethyl)amino]acetyl]amino]thiophene-3-carboxamide
CID 79702062
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212510

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate (CID 62011447) is ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate is CCOC(=O)CCN(C)CC(=O)Nc1sccc1C(N)=O.
What is the InChIKey of ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
The InChIKey is VQUNIIRIPSYTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-20-11(18)4-6-16(2)8-10(17)15-13-9(12(14)19)5-7-21-13/h5,7H,3-4,6,8H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate?
ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate has a molecular weight of 313.38 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate is sourced from PubChem (CID 62011447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).