methyl 3-amino-4-propanoylthiophene-2-carboxylate

C9H11NO3S — CID 11830782

IUPACmethyl 3-amino-4-propanoylthiophene-2-carboxylate
SMILESCCC(=O)c1csc(C(=O)OC)c1N
InChIInChI=1S/C9H11NO3S/c1-3-6(11)5-4-14-8(7(5)10)9(12)13-2/h4H,3,10H2,1-2H3
InChIKeyHFQXTMFLMLIDAB-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.71
Rot. Bonds3

About methyl 3-amino-4-propanoylthiophene-2-carboxylate

methyl 3-amino-4-propanoylthiophene-2-carboxylate (PubChem CID 11830782) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 3-amino-4-propanoylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-propanoylthiophene-2-carboxylate
PubChem CID11830782
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Namemethyl 3-amino-4-propanoylthiophene-2-carboxylate
SMILESCCC(=O)c1csc(C(=O)OC)c1N
InChIInChI=1S/C9H11NO3S/c1-3-6(11)5-4-14-8(7(5)10)9(12)13-2/h4H,3,10H2,1-2H3
InChIKeyHFQXTMFLMLIDAB-UHFFFAOYSA-N
XLogP1.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-propanoylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-propanoylthiophene-2-carboxylate (CID 11830782) is methyl 3-amino-4-propanoylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-propanoylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-propanoylthiophene-2-carboxylate is CCC(=O)c1csc(C(=O)OC)c1N.
What is the InChIKey of methyl 3-amino-4-propanoylthiophene-2-carboxylate?
The InChIKey is HFQXTMFLMLIDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-3-6(11)5-4-14-8(7(5)10)9(12)13-2/h4H,3,10H2,1-2H3.
What are the key properties of methyl 3-amino-4-propanoylthiophene-2-carboxylate?
methyl 3-amino-4-propanoylthiophene-2-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-propanoylthiophene-2-carboxylate is sourced from PubChem (CID 11830782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).