diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate

C14H22N2O4S — CID 103423559

IUPACdiethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(C)CC)c(C(=O)OCC)c1N
InChIInChI=1S/C14H22N2O4S/c1-5-8(4)16-12-9(13(17)19-6-2)10(15)11(21-12)14(18)20-7-3/h8,16H,5-7,15H2,1-4H3
InChIKeyPMGPHKXFICWJOQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.89
Rot. Bonds7

About diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate

diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate (PubChem CID 103423559) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
PubChem CID103423559
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Namediethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(C)CC)c(C(=O)OCC)c1N
InChIInChI=1S/C14H22N2O4S/c1-5-8(4)16-12-9(13(17)19-6-2)10(15)11(21-12)14(18)20-7-3/h8,16H,5-7,15H2,1-4H3
InChIKeyPMGPHKXFICWJOQ-UHFFFAOYSA-N
XLogP2.89
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
CID 103423556
ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
CID 103424125
ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
CID 103426909
ethyl 4-amino-2-(3-methylbutan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103426878
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 3-amino-4-methoxy-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425032
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
ethyl 3-amino-4-methoxy-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424037
ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate
CID 103506996
diethyl 5-amino-3-propan-2-ylthiophene-2,4-dicarboxylate
CID 42656877
3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103423539

Frequently Asked Questions

What is the IUPAC name of diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate (CID 103423559) is diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(C)CC)c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate?
The InChIKey is PMGPHKXFICWJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-8(4)16-12-9(13(17)19-6-2)10(15)11(21-12)14(18)20-7-3/h8,16H,5-7,15H2,1-4H3.
What are the key properties of diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate?
diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 103423559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).