methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate

C16H16FNO3S — CID 868829

IUPACmethyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C16H16FNO3S/c1-4-12-9(2)22-15(13(12)16(20)21-3)18-14(19)10-5-7-11(17)8-6-10/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyHWTZWOQJVQJVKN-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.80
Rot. Bonds4

About methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate

methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 868829) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID868829
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC Namemethyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C16H16FNO3S/c1-4-12-9(2)22-15(13(12)16(20)21-3)18-14(19)10-5-7-11(17)8-6-10/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyHWTZWOQJVQJVKN-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate (CID 868829) is methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is HWTZWOQJVQJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-4-12-9(2)22-15(13(12)16(20)21-3)18-14(19)10-5-7-11(17)8-6-10/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 868829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).