methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate

C16H17NO4S — CID 2931366

IUPACmethyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate
SMILESCCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C16H17NO4S/c1-3-13(21-11-7-5-4-6-8-11)15(18)17-12-9-10-22-14(12)16(19)20-2/h4-10,13H,3H2,1-2H3,(H,17,18)
InChIKeyMYZZQQNTRPYXRN-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.33
Rot. Bonds6

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

methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate (PubChem CID 2931366) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate
PubChem CID2931366
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate
SMILESCCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C16H17NO4S/c1-3-13(21-11-7-5-4-6-8-11)15(18)17-12-9-10-22-14(12)16(19)20-2/h4-10,13H,3H2,1-2H3,(H,17,18)
InChIKeyMYZZQQNTRPYXRN-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate (CID 2931366) is methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate is CCC(Oc1ccccc1)C(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate?
The InChIKey is MYZZQQNTRPYXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-13(21-11-7-5-4-6-8-11)15(18)17-12-9-10-22-14(12)16(19)20-2/h4-10,13H,3H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate?
methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenoxybutanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2931366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).