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[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C19H20N2O5S — CID 7212510

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1
InChIInChI=1S/C19H20N2O5S/c1-11-3-4-12(2)14(9-11)15(22)5-6-17(24)26-10-16(23)21-19-13(18(20)25)7-8-27-19/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,25)(H,21,23)
InChIKeyHNDKWKDPLMYLNL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.61
Rot. Bonds8

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7212510) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7212510
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1
InChIInChI=1S/C19H20N2O5S/c1-11-3-4-12(2)14(9-11)15(22)5-6-17(24)26-10-16(23)21-19-13(18(20)25)7-8-27-19/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,25)(H,21,23)
InChIKeyHNDKWKDPLMYLNL-UHFFFAOYSA-N
XLogP2.61
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7212510) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2sccc2C(N)=O)c1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is HNDKWKDPLMYLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-11-3-4-12(2)14(9-11)15(22)5-6-17(24)26-10-16(23)21-19-13(18(20)25)7-8-27-19/h3-4,7-9H,5-6,10H2,1-2H3,(H2,20,25)(H,21,23).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 388.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7212510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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