tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate

C22H22Cl2F2N2O5S — CID 177239247

IUPACtert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc3c2CN(C(=O)OC(C)(C)C)C3)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C22H22Cl2F2N2O5S/c1-5-32-19(30)16-14(8-15(22(24,25)26)27-18(16)29)34-17-12-10-28(20(31)33-21(2,3)4)9-11(12)6-7-13(17)23/h6-8H,5,9-10H2,1-4H3,(H,27,29)
InChIKeyYLKDBXJPSPLQFV-UHFFFAOYSA-N
MW535.40 g/mol
LogP5.89
Rot. Bonds5

About tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177239247) has the molecular formula C22H22Cl2F2N2O5S and a molecular weight of 535.40 g/mol. Its IUPAC name is tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID177239247
Molecular FormulaC22H22Cl2F2N2O5S
Molecular Weight535.40 g/mol
Exact Mass534.06
IUPAC Nametert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)ccc3c2CN(C(=O)OC(C)(C)C)C3)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C22H22Cl2F2N2O5S/c1-5-32-19(30)16-14(8-15(22(24,25)26)27-18(16)29)34-17-12-10-28(20(31)33-21(2,3)4)9-11(12)6-7-13(17)23/h6-8H,5,9-10H2,1-4H3,(H,27,29)
InChIKeyYLKDBXJPSPLQFV-UHFFFAOYSA-N
XLogP5.89
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.40
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[chloro(difluoro)methyl]-4-[(5-chloro-2,3-dihydro-1H-isoindol-4-yl)sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177238443
ethyl 6-[chloro(difluoro)methyl]-4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-2-oxo-1H-pyridine-3-carboxylate
CID 177239139
ethyl 4-[2,6-dichloro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 177239323
6-[chloro(difluoro)methyl]-4-[[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]sulfanyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 177239374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate (CID 177239247) is tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)c1c(Sc2c(Cl)ccc3c2CN(C(=O)OC(C)(C)C)C3)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is YLKDBXJPSPLQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2O5S/c1-5-32-19(30)16-14(8-15(22(24,25)26)27-18(16)29)34-17-12-10-28(20(31)33-21(2,3)4)9-11(12)6-7-13(17)23/h6-8H,5,9-10H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 535.40 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-4-[[6-[chloro(difluoro)methyl]-3-ethoxycarbonyl-2-oxo-1H-pyridin-4-yl]sulfanyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177239247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).