methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate

C12H16N2O4S — CID 28638080

IUPACmethyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
SMILESCCc1c(C)sc(NC(=O)CC(=O)OC)c1C(N)=O
InChIInChI=1S/C12H16N2O4S/c1-4-7-6(2)19-12(10(7)11(13)17)14-8(15)5-9(16)18-3/h4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyGAGDSOCWXWHODB-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.22
Rot. Bonds5

About methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate

methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate (PubChem CID 28638080) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
PubChem CID28638080
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
SMILESCCc1c(C)sc(NC(=O)CC(=O)OC)c1C(N)=O
InChIInChI=1S/C12H16N2O4S/c1-4-7-6(2)19-12(10(7)11(13)17)14-8(15)5-9(16)18-3/h4-5H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyGAGDSOCWXWHODB-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyanoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 19685769
1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 844708
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxamide
CID 725819
4-ethyl-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-methylthiophene-3-carboxamide
CID 3459397
4-ethyl-2-[[4-(2-methoxyethoxy)benzoyl]amino]-5-methylthiophene-3-carboxamide
CID 17168933
trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949105
4-ethyl-5-methyl-2-(propanoylamino)thiophene-3-carboxylic acid
CID 843835
methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
CID 17178663
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
2-[(2,5-difluorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 4766562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate (CID 28638080) is methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate is CCc1c(C)sc(NC(=O)CC(=O)OC)c1C(N)=O.
What is the InChIKey of methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate?
The InChIKey is GAGDSOCWXWHODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-4-7-6(2)19-12(10(7)11(13)17)14-8(15)5-9(16)18-3/h4-5H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate?
methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate has a molecular weight of 284.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 28638080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).