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

C13H18N2O4S — CID 103424618

IUPAC4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NCC2CC2)sc(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S/c1-3-19-12(16)8-9(14)10(13(17)18-2)20-11(8)15-6-7-4-5-7/h7,15H,3-6,14H2,1-2H3
InChIKeyCALIWYNFJHABEC-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.12
Rot. Bonds6

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

4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate (PubChem CID 103424618) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
PubChem CID103424618
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NCC2CC2)sc(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S/c1-3-19-12(16)8-9(14)10(13(17)18-2)20-11(8)15-6-7-4-5-7/h7,15H,3-6,14H2,1-2H3
InChIKeyCALIWYNFJHABEC-UHFFFAOYSA-N
XLogP2.12
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 3-amino-5-(cyclopropylmethylamino)-4-methoxythiophene-2-carboxylate
CID 103424571
4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate
CID 103424651
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
ethyl 4-amino-5-(cyclopropylcarbamoyl)-2-(propylamino)thiophene-3-carboxylate
CID 103423052
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
ethyl 4-amino-5-cyano-2-[(1-methylpyrrolidin-3-yl)methylamino]thiophene-3-carboxylate
CID 103431139
ethyl 4-amino-5-(cyclopropanecarbonyl)-2-(methylamino)thiophene-3-carboxylate
CID 103424237

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate (CID 103424618) is 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1c(NCC2CC2)sc(C(=O)OC)c1N.
What is the InChIKey of 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate?
The InChIKey is CALIWYNFJHABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-19-12(16)8-9(14)10(13(17)18-2)20-11(8)15-6-7-4-5-7/h7,15H,3-6,14H2,1-2H3.
What are the key properties of 4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate has a molecular weight of 298.36 g/mol, XLogP of 2.12, 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-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 103424618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).