methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C14H20N2O4S — CID 829011

IUPACmethyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C
InChIInChI=1S/C14H20N2O4S/c1-6-16(7-2)13(18)11-8(3)10(14(19)20-5)12(21-11)15-9(4)17/h6-7H2,1-5H3,(H,15,17)
InChIKeyJBSDQSKSZJXQAE-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 829011) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID829011
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C
InChIInChI=1S/C14H20N2O4S/c1-6-16(7-2)13(18)11-8(3)10(14(19)20-5)12(21-11)15-9(4)17/h6-7H2,1-5H3,(H,15,17)
InChIKeyJBSDQSKSZJXQAE-UHFFFAOYSA-N
XLogP2.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 829011) is methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(C)=O)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is JBSDQSKSZJXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-6-16(7-2)13(18)11-8(3)10(14(19)20-5)12(21-11)15-9(4)17/h6-7H2,1-5H3,(H,15,17).
What are the key properties of methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 829011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).