methyl 4-(1-aminoethyl)thiophene-3-carboxylate

C8H11NO2S — CID 130002222

IUPACmethyl 4-(1-aminoethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1C(C)N
InChIInChI=1S/C8H11NO2S/c1-5(9)6-3-12-4-7(6)8(10)11-2/h3-5H,9H2,1-2H3
InChIKeyGLAWOCPSYUKWQO-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.55
Rot. Bonds2

About methyl 4-(1-aminoethyl)thiophene-3-carboxylate

methyl 4-(1-aminoethyl)thiophene-3-carboxylate (PubChem CID 130002222) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is methyl 4-(1-aminoethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-aminoethyl)thiophene-3-carboxylate
PubChem CID130002222
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Namemethyl 4-(1-aminoethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cscc1C(C)N
InChIInChI=1S/C8H11NO2S/c1-5(9)6-3-12-4-7(6)8(10)11-2/h3-5H,9H2,1-2H3
InChIKeyGLAWOCPSYUKWQO-UHFFFAOYSA-N
XLogP1.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-aminoethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(1-aminoethyl)thiophene-3-carboxylate (CID 130002222) is methyl 4-(1-aminoethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(1-aminoethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(1-aminoethyl)thiophene-3-carboxylate is COC(=O)c1cscc1C(C)N.
What is the InChIKey of methyl 4-(1-aminoethyl)thiophene-3-carboxylate?
The InChIKey is GLAWOCPSYUKWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5(9)6-3-12-4-7(6)8(10)11-2/h3-5H,9H2,1-2H3.
What are the key properties of methyl 4-(1-aminoethyl)thiophene-3-carboxylate?
methyl 4-(1-aminoethyl)thiophene-3-carboxylate has a molecular weight of 185.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-aminoethyl)thiophene-3-carboxylate is sourced from PubChem (CID 130002222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).