(3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate

C22H19ClFNO3S — CID 18230019

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESO=C(OCc1sc2ccccc2c1Cl)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H19ClFNO3S/c23-20-17-5-1-2-6-18(17)29-19(20)13-28-22(27)15-4-3-11-25(12-15)21(26)14-7-9-16(24)10-8-14/h1-2,5-10,15H,3-4,11-13H2
InChIKeyPMGVICZBTSXMIJ-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.29
Rot. Bonds4

About (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate

(3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 18230019) has the molecular formula C22H19ClFNO3S and a molecular weight of 431.92 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID18230019
Molecular FormulaC22H19ClFNO3S
Molecular Weight431.92 g/mol
Exact Mass431.08
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESO=C(OCc1sc2ccccc2c1Cl)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H19ClFNO3S/c23-20-17-5-1-2-6-18(17)29-19(20)13-28-22(27)15-4-3-11-25(12-15)21(26)14-7-9-16(24)10-8-14/h1-2,5-10,15H,3-4,11-13H2
InChIKeyPMGVICZBTSXMIJ-UHFFFAOYSA-N
XLogP5.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate (CID 18230019) is (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate is O=C(OCc1sc2ccccc2c1Cl)C1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is PMGVICZBTSXMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO3S/c23-20-17-5-1-2-6-18(17)29-19(20)13-28-22(27)15-4-3-11-25(12-15)21(26)14-7-9-16(24)10-8-14/h1-2,5-10,15H,3-4,11-13H2.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
(3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 18230019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).