tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate

C23H24ClF2N3O3S — CID 86615858

IUPACtert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3ccsc23)CC1
InChIInChI=1S/C23H24ClF2N3O3S/c1-23(2,3)32-19(30)12-31-13-4-7-29(8-5-13)22-20-18(6-9-33-20)27-21(28-22)14-10-17(26)15(24)11-16(14)25/h6,9-11,13H,4-5,7-8,12H2,1-3H3
InChIKeyNAOBTXRVWHDKTI-UHFFFAOYSA-N
MW495.98 g/mol
LogP5.62
Rot. Bonds5

About tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate

tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate (PubChem CID 86615858) has the molecular formula C23H24ClF2N3O3S and a molecular weight of 495.98 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate
PubChem CID86615858
Molecular FormulaC23H24ClF2N3O3S
Molecular Weight495.98 g/mol
Exact Mass495.12
IUPAC Nametert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3ccsc23)CC1
InChIInChI=1S/C23H24ClF2N3O3S/c1-23(2,3)32-19(30)12-31-13-4-7-29(8-5-13)22-20-18(6-9-33-20)27-21(28-22)14-10-17(26)15(24)11-16(14)25/h6,9-11,13H,4-5,7-8,12H2,1-3H3
InChIKeyNAOBTXRVWHDKTI-UHFFFAOYSA-N
XLogP5.62
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.98
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate (CID 86615858) is tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate is CC(C)(C)OC(=O)COC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3ccsc23)CC1.
What is the InChIKey of tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate?
The InChIKey is NAOBTXRVWHDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3O3S/c1-23(2,3)32-19(30)12-31-13-4-7-29(8-5-13)22-20-18(6-9-33-20)27-21(28-22)14-10-17(26)15(24)11-16(14)25/h6,9-11,13H,4-5,7-8,12H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate has a molecular weight of 495.98 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 86615858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).