ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate

C16H11F5N2O4S — CID 2164122

IUPACethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C(N)=O)c1C
InChIInChI=1S/C16H11F5N2O4S/c1-3-27-16(26)5-4(2)12(13(22)24)28-15(5)23-14(25)6-7(17)9(19)11(21)10(20)8(6)18/h3H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyANCBHJKEYPZCTE-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.28
Rot. Bonds5

About ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 2164122) has the molecular formula C16H11F5N2O4S and a molecular weight of 422.33 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
PubChem CID2164122
Molecular FormulaC16H11F5N2O4S
Molecular Weight422.33 g/mol
Exact Mass422.04
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C(N)=O)c1C
InChIInChI=1S/C16H11F5N2O4S/c1-3-27-16(26)5-4(2)12(13(22)24)28-15(5)23-14(25)6-7(17)9(19)11(21)10(20)8(6)18/h3H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyANCBHJKEYPZCTE-UHFFFAOYSA-N
XLogP3.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Thiophene-2
CID 1740847
Diethyl 5-acetamido-3-methylthiophene-2,4-dicarboxylate
CID 291812
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
2-Ethyl 4-methyl 5-[(methoxycarbonyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 1246494
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Ethyl 5-(aminocarbonyl)-4-methyl-2-{[phenyl(phenylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2933309
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
ethyl 6-ethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 132019909
Dimethyl 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 644953
Ethyl 5-acetyl-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 648287
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate (CID 2164122) is ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is ANCBHJKEYPZCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O4S/c1-3-27-16(26)5-4(2)12(13(22)24)28-15(5)23-14(25)6-7(17)9(19)11(21)10(20)8(6)18/h3H2,1-2H3,(H2,22,24)(H,23,25).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 422.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2164122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).