methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate

C18H17FN2O4S — CID 33016009

IUPACmethyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)s1
InChIInChI=1S/C18H17FN2O4S/c1-25-18(24)15-6-5-14(26-15)17(23)21-9-7-20(8-10-21)16(22)12-3-2-4-13(19)11-12/h2-6,11H,7-10H2,1H3
InChIKeyLMEAWUZDBNTMKB-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.27
Rot. Bonds3

About methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate

methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate (PubChem CID 33016009) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate
PubChem CID33016009
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Namemethyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)s1
InChIInChI=1S/C18H17FN2O4S/c1-25-18(24)15-6-5-14(26-15)17(23)21-9-7-20(8-10-21)16(22)12-3-2-4-13(19)11-12/h2-6,11H,7-10H2,1H3
InChIKeyLMEAWUZDBNTMKB-UHFFFAOYSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate (CID 33016009) is methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)s1.
What is the InChIKey of methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate?
The InChIKey is LMEAWUZDBNTMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-25-18(24)15-6-5-14(26-15)17(23)21-9-7-20(8-10-21)16(22)12-3-2-4-13(19)11-12/h2-6,11H,7-10H2,1H3.
What are the key properties of methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate?
methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]thiophene-2-carboxylate is sourced from PubChem (CID 33016009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).