tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

C27H24F3N3O3S — CID 86721517

IUPACtert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3cc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)ccc23)C1
InChIInChI=1S/C27H24F3N3O3S/c1-26(2,3)36-25(35)32-10-9-20-19-6-5-18(13-22(19)37-23(20)15-32)33-11-8-16(12-24(33)34)21-7-4-17(14-31-21)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3
InChIKeySPUBLGSZFJWCEN-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.43
Rot. Bonds2

About tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate

tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (PubChem CID 86721517) has the molecular formula C27H24F3N3O3S and a molecular weight of 527.57 g/mol. Its IUPAC name is tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
PubChem CID86721517
Molecular FormulaC27H24F3N3O3S
Molecular Weight527.57 g/mol
Exact Mass527.15
IUPAC Nametert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3cc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)ccc23)C1
InChIInChI=1S/C27H24F3N3O3S/c1-26(2,3)36-25(35)32-10-9-20-19-6-5-18(13-22(19)37-23(20)15-32)33-11-8-16(12-24(33)34)21-7-4-17(14-31-21)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3
InChIKeySPUBLGSZFJWCEN-UHFFFAOYSA-N
XLogP6.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate (CID 86721517) is tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc3cc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)ccc23)C1.
What is the InChIKey of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
The InChIKey is SPUBLGSZFJWCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-26(2,3)36-25(35)32-10-9-20-19-6-5-18(13-22(19)37-23(20)15-32)33-11-8-16(12-24(33)34)21-7-4-17(14-31-21)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3.
What are the key properties of tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate?
tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 86721517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).