dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate

C11H14N2O4S — CID 2806405

IUPACdimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate
SMILESC=CCNc1sc(C(=O)OC)c(N)c1C(=O)OC
InChIInChI=1S/C11H14N2O4S/c1-4-5-13-9-6(10(14)16-2)7(12)8(18-9)11(15)17-3/h4,13H,1,5,12H2,2-3H3
InChIKeyHLRPCPBBDAONPC-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.50
Rot. Bonds5

About dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate

dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate (PubChem CID 2806405) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate
PubChem CID2806405
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namedimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate
SMILESC=CCNc1sc(C(=O)OC)c(N)c1C(=O)OC
InChIInChI=1S/C11H14N2O4S/c1-4-5-13-9-6(10(14)16-2)7(12)8(18-9)11(15)17-3/h4,13H,1,5,12H2,2-3H3
InChIKeyHLRPCPBBDAONPC-UHFFFAOYSA-N
XLogP1.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate (CID 2806405) is dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate is C=CCNc1sc(C(=O)OC)c(N)c1C(=O)OC.
What is the InChIKey of dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate?
The InChIKey is HLRPCPBBDAONPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-4-5-13-9-6(10(14)16-2)7(12)8(18-9)11(15)17-3/h4,13H,1,5,12H2,2-3H3.
What are the key properties of dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate has a molecular weight of 270.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-amino-5-(prop-2-enylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2806405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).