(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate

C24H24FN3O5S — CID 24657768

IUPAC(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1
InChIInChI=1S/C24H24FN3O5S/c1-2-32-24(31)21-16(20-17(25)4-3-5-18(20)34-21)13-33-23(30)14-8-10-28(11-9-14)19-7-6-15(12-27-19)22(26)29/h3-7,12,14H,2,8-11,13H2,1H3,(H2,26,29)
InChIKeyZCMYXEJMZVYSAJ-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.67
Rot. Bonds7

About (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate

(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 24657768) has the molecular formula C24H24FN3O5S and a molecular weight of 485.54 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
PubChem CID24657768
Molecular FormulaC24H24FN3O5S
Molecular Weight485.54 g/mol
Exact Mass485.14
IUPAC Name(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1
InChIInChI=1S/C24H24FN3O5S/c1-2-32-24(31)21-16(20-17(25)4-3-5-18(20)34-21)13-33-23(30)14-8-10-28(11-9-14)19-7-6-15(12-27-19)22(26)29/h3-7,12,14H,2,8-11,13H2,1H3,(H2,26,29)
InChIKeyZCMYXEJMZVYSAJ-UHFFFAOYSA-N
XLogP3.67
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate (CID 24657768) is (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)C1CCN(c2ccc(C(N)=O)cn2)CC1.
What is the InChIKey of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is ZCMYXEJMZVYSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5S/c1-2-32-24(31)21-16(20-17(25)4-3-5-18(20)34-21)13-33-23(30)14-8-10-28(11-9-14)19-7-6-15(12-27-19)22(26)29/h3-7,12,14H,2,8-11,13H2,1H3,(H2,26,29).
What are the key properties of (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate?
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 24657768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).