methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate

C9H11NO4S — CID 840181

IUPACmethyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate
SMILESCCOC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C9H11NO4S/c1-3-14-9(12)10-6-4-5-15-7(6)8(11)13-2/h4-5H,3H2,1-2H3,(H,10,12)
InChIKeyKCJYKWHUIACPDK-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.10
Rot. Bonds3

About methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate

methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate (PubChem CID 840181) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate
PubChem CID840181
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate
SMILESCCOC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C9H11NO4S/c1-3-14-9(12)10-6-4-5-15-7(6)8(11)13-2/h4-5H,3H2,1-2H3,(H,10,12)
InChIKeyKCJYKWHUIACPDK-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate (CID 840181) is methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate is CCOC(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate?
The InChIKey is KCJYKWHUIACPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-3-14-9(12)10-6-4-5-15-7(6)8(11)13-2/h4-5H,3H2,1-2H3,(H,10,12).
What are the key properties of methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate?
methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate has a molecular weight of 229.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethoxycarbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 840181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).