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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Related Compounds

Ethyl 2-amino-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 698230
Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Thiophene-2
CID 1740847
Methyl 3-[(2-fluorobenzoyl)amino]-2-thiophenecarboxylate
CID 579516
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-benzamido-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 755449
2-(2,2-Dimethyl-propionylamino)-5-phenyl-thiophene-3-carboxylic acid
CID 762466
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Ethyl 2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 722860
2-(4-Fluoro-benzoylamino)-4-phenyl-thiophene-3-carboxylic acid
CID 829695
Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
2-(4-Fluorobenzamido)-4-(p-tolyl)thiophene-3-carboxylic acid
CID 1353686

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).