ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate

C13H20N2O3S — CID 64892023

IUPACethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)NC)c1C(C)(C)C
InChIInChI=1S/C13H20N2O3S/c1-6-18-12(17)9-8(13(2,3)4)7(10(14)19-9)11(16)15-5/h6,14H2,1-5H3,(H,15,16)
InChIKeyMALCOTBRTLIXGO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.16
Rot. Bonds3

About ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate

ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate (PubChem CID 64892023) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate
PubChem CID64892023
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)NC)c1C(C)(C)C
InChIInChI=1S/C13H20N2O3S/c1-6-18-12(17)9-8(13(2,3)4)7(10(14)19-9)11(16)15-5/h6,14H2,1-5H3,(H,15,16)
InChIKeyMALCOTBRTLIXGO-UHFFFAOYSA-N
XLogP2.16
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 78537
Ethyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 602880
N-propyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 68909935
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
Thieno(2,3-c)pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-6-acetyl-6-amino-, ethyl ester
CID 212358
Ethyl 5-amino-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 611221
Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno(2,3-c)pyridine-3-carboxylate
CID 207319
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Isopropyl 2-amino-5-(aminocarbonyl)-4-methylthiophene-3-carboxylate
CID 602886
2-Ethyl 4-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 611242

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate (CID 64892023) is ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C(=O)NC)c1C(C)(C)C.
What is the InChIKey of ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is MALCOTBRTLIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-6-18-12(17)9-8(13(2,3)4)7(10(14)19-9)11(16)15-5/h6,14H2,1-5H3,(H,15,16).
What are the key properties of ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-tert-butyl-4-(methylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 64892023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).