methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate

C18H19FO3S — CID 57362671

IUPACmethyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)sc1C(=O)Cc1ccccc1F
InChIInChI=1S/C18H19FO3S/c1-18(2,3)15-10-12(17(21)22-4)16(23-15)14(20)9-11-7-5-6-8-13(11)19/h5-8,10H,9H2,1-4H3
InChIKeyZVZFJFONKDOMOT-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.40
Rot. Bonds4

About methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate

methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate (PubChem CID 57362671) has the molecular formula C18H19FO3S and a molecular weight of 334.41 g/mol. Its IUPAC name is methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate
PubChem CID57362671
Molecular FormulaC18H19FO3S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Namemethyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)sc1C(=O)Cc1ccccc1F
InChIInChI=1S/C18H19FO3S/c1-18(2,3)15-10-12(17(21)22-4)16(23-15)14(20)9-11-7-5-6-8-13(11)19/h5-8,10H,9H2,1-4H3
InChIKeyZVZFJFONKDOMOT-UHFFFAOYSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-5-[2-(2-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425708
methyl 4-chloro-2-[[2-(2-fluorophenyl)acetyl]amino]benzoate
CID 2090617
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 3-[(2-fluorophenyl)methoxy]thiophene-2-carboxylate
CID 134114884
methyl 5-[(2-fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 134047005
methyl 2-[5-bromo-3-(2-fluorophenyl)thiophen-2-yl]benzoate
CID 155683882
2-(2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 55157525
methyl 2-[2-(2-fluorophenyl)ethylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569591
1-(5-fluoro-2-hydroxyphenyl)-2-(2-fluorophenyl)ethanone
CID 53234531
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
2-(2-fluorophenyl)-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105079227
1-(2,4-difluorophenyl)-2-(2-fluorophenyl)ethanone
CID 43337688

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate (CID 57362671) is methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate is COC(=O)c1cc(C(C)(C)C)sc1C(=O)Cc1ccccc1F.
What is the InChIKey of methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate?
The InChIKey is ZVZFJFONKDOMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S/c1-18(2,3)15-10-12(17(21)22-4)16(23-15)14(20)9-11-7-5-6-8-13(11)19/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate?
methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate is sourced from PubChem (CID 57362671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).