pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

C20H18FN3O3S — CID 58417818

IUPACpyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)Oc3cccnc3)CC2)sc2cc(F)ccc12
InChIInChI=1S/C20H18FN3O3S/c1-13-16-5-4-14(21)11-17(16)28-18(13)19(25)23-7-9-24(10-8-23)20(26)27-15-3-2-6-22-12-15/h2-6,11-12H,7-10H2,1H3
InChIKeyGXXQXVQVYZHBKY-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.70
Rot. Bonds2

About pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 58417818) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID58417818
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Namepyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCc1c(C(=O)N2CCN(C(=O)Oc3cccnc3)CC2)sc2cc(F)ccc12
InChIInChI=1S/C20H18FN3O3S/c1-13-16-5-4-14(21)11-17(16)28-18(13)19(25)23-7-9-24(10-8-23)20(26)27-15-3-2-6-22-12-15/h2-6,11-12H,7-10H2,1H3
InChIKeyGXXQXVQVYZHBKY-UHFFFAOYSA-N
XLogP3.70
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (CID 58417818) is pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is Cc1c(C(=O)N2CCN(C(=O)Oc3cccnc3)CC2)sc2cc(F)ccc12.
What is the InChIKey of pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is GXXQXVQVYZHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-13-16-5-4-14(21)11-17(16)28-18(13)19(25)23-7-9-24(10-8-23)20(26)27-15-3-2-6-22-12-15/h2-6,11-12H,7-10H2,1H3.
What are the key properties of pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(6-fluoro-3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58417818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).