pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

C19H16FN3O3S — CID 58417801

IUPACpyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(C(=O)c2cc3cccc(F)c3s2)CC1
InChIInChI=1S/C19H16FN3O3S/c20-15-5-1-3-13-11-16(27-17(13)15)18(24)22-7-9-23(10-8-22)19(25)26-14-4-2-6-21-12-14/h1-6,11-12H,7-10H2
InChIKeyDARUSTLGRGFORD-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.39
Rot. Bonds2

About pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate

pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 58417801) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID58417801
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Namepyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCN(C(=O)c2cc3cccc(F)c3s2)CC1
InChIInChI=1S/C19H16FN3O3S/c20-15-5-1-3-13-11-16(27-17(13)15)18(24)22-7-9-23(10-8-22)19(25)26-14-4-2-6-21-12-14/h1-6,11-12H,7-10H2
InChIKeyDARUSTLGRGFORD-UHFFFAOYSA-N
XLogP3.39
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.39
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-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate (CID 58417801) is pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is O=C(Oc1cccnc1)N1CCN(C(=O)c2cc3cccc(F)c3s2)CC1.
What is the InChIKey of pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is DARUSTLGRGFORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-15-5-1-3-13-11-16(27-17(13)15)18(24)22-7-9-23(10-8-22)19(25)26-14-4-2-6-21-12-14/h1-6,11-12H,7-10H2.
What are the key properties of pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate?
pyridin-3-yl 4-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.39, 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-(7-fluoro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 58417801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).