methyl 3-acetamido-5-phenylthiophene-2-carboxylate

C14H13NO3S — CID 4114774

IUPACmethyl 3-acetamido-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(C)=O
InChIInChI=1S/C14H13NO3S/c1-9(16)15-11-8-12(10-6-4-3-5-7-10)19-13(11)14(17)18-2/h3-8H,1-2H3,(H,15,16)
InChIKeyLQHICANBNSHMOZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.16
Rot. Bonds3

About methyl 3-acetamido-5-phenylthiophene-2-carboxylate

methyl 3-acetamido-5-phenylthiophene-2-carboxylate (PubChem CID 4114774) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 3-acetamido-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-phenylthiophene-2-carboxylate
PubChem CID4114774
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl 3-acetamido-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1NC(C)=O
InChIInChI=1S/C14H13NO3S/c1-9(16)15-11-8-12(10-6-4-3-5-7-10)19-13(11)14(17)18-2/h3-8H,1-2H3,(H,15,16)
InChIKeyLQHICANBNSHMOZ-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-phenylthiophene-2-carboxylate (CID 4114774) is methyl 3-acetamido-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1NC(C)=O.
What is the InChIKey of methyl 3-acetamido-5-phenylthiophene-2-carboxylate?
The InChIKey is LQHICANBNSHMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-9(16)15-11-8-12(10-6-4-3-5-7-10)19-13(11)14(17)18-2/h3-8H,1-2H3,(H,15,16).
What are the key properties of methyl 3-acetamido-5-phenylthiophene-2-carboxylate?
methyl 3-acetamido-5-phenylthiophene-2-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 4114774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).