methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate

C12H16N2O4S — CID 649731

IUPACmethyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C12H16N2O4S/c1-6-7(2)19-12(10(6)11(13)17)14-8(15)4-5-9(16)18-3/h4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyBVBUTVDALUPISO-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.36
Rot. Bonds5

About methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate

methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate (PubChem CID 649731) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate
PubChem CID649731
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C12H16N2O4S/c1-6-7(2)19-12(10(6)11(13)17)14-8(15)4-5-9(16)18-3/h4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyBVBUTVDALUPISO-UHFFFAOYSA-N
XLogP1.36
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate (CID 649731) is methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1sc(C)c(C)c1C(N)=O.
What is the InChIKey of methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate?
The InChIKey is BVBUTVDALUPISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-6-7(2)19-12(10(6)11(13)17)14-8(15)4-5-9(16)18-3/h4-5H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate?
methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate has a molecular weight of 284.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 649731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).