4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate

C14H20N2O4S — CID 106199117

IUPAC4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NCC=C(C)C)sc(C(=O)OC)c1N
InChIInChI=1S/C14H20N2O4S/c1-5-20-13(17)9-10(15)11(14(18)19-4)21-12(9)16-7-6-8(2)3/h6,16H,5,7,15H2,1-4H3
InChIKeyNQDWAWXIJNPWQV-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.67
Rot. Bonds6

About 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate (PubChem CID 106199117) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
PubChem CID106199117
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NCC=C(C)C)sc(C(=O)OC)c1N
InChIInChI=1S/C14H20N2O4S/c1-5-20-13(17)9-10(15)11(14(18)19-4)21-12(9)16-7-6-8(2)3/h6,16H,5,7,15H2,1-4H3
InChIKeyNQDWAWXIJNPWQV-UHFFFAOYSA-N
XLogP2.67
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate
CID 106199151
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507347
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510123
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
CID 103510086
ethyl 4-amino-2-(2-methoxyethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103423373
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
CID 103423559

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate (CID 106199117) is 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NCC=C(C)C)sc(C(=O)OC)c1N.
What is the InChIKey of 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate?
The InChIKey is NQDWAWXIJNPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-5-20-13(17)9-10(15)11(14(18)19-4)21-12(9)16-7-6-8(2)3/h6,16H,5,7,15H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 106199117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).