ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate

C14H13NO4S — CID 16784276

IUPACethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N
InChIInChI=1S/C14H13NO4S/c1-2-17-14(16)12-9(6-20-13(12)15)8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7,15H2,1H3
InChIKeyWVUMZXGXSXTSDX-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.90
Rot. Bonds3

About ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate

ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate (PubChem CID 16784276) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate
PubChem CID16784276
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Nameethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N
InChIInChI=1S/C14H13NO4S/c1-2-17-14(16)12-9(6-20-13(12)15)8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7,15H2,1H3
InChIKeyWVUMZXGXSXTSDX-UHFFFAOYSA-N
XLogP2.90
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate (CID 16784276) is ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N.
What is the InChIKey of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate?
The InChIKey is WVUMZXGXSXTSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-2-17-14(16)12-9(6-20-13(12)15)8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7,15H2,1H3.
What are the key properties of ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate?
ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(1,3-benzodioxol-5-yl)thiophene-3-carboxylate is sourced from PubChem (CID 16784276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).