tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate

C17H19ClF2N2O4S — CID 177205269

IUPACtert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(OC(F)F)nc2Cl)C(=O)CS1
InChIInChI=1S/C17H19ClF2N2O4S/c1-9-7-22(16(24)26-17(2,3)4)13(11(23)8-27-9)10-5-6-12(21-14(10)18)25-15(19)20/h5-6,13,15H,1,7-8H2,2-4H3/t13-/m1/s1
InChIKeyLDAQIFYFJCIOGT-CYBMUJFWSA-N
MW420.87 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate

tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate (PubChem CID 177205269) has the molecular formula C17H19ClF2N2O4S and a molecular weight of 420.87 g/mol. Its IUPAC name is tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate
PubChem CID177205269
Molecular FormulaC17H19ClF2N2O4S
Molecular Weight420.87 g/mol
Exact Mass420.07
IUPAC Nametert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(OC(F)F)nc2Cl)C(=O)CS1
InChIInChI=1S/C17H19ClF2N2O4S/c1-9-7-22(16(24)26-17(2,3)4)13(11(23)8-27-9)10-5-6-12(21-14(10)18)25-15(19)20/h5-6,13,15H,1,7-8H2,2-4H3/t13-/m1/s1
InChIKeyLDAQIFYFJCIOGT-CYBMUJFWSA-N
XLogP4.44
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,9R,12R)-5-(difluoromethoxy)-12-methyl-8-oxa-11-thia-6,14-diazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5-triene-14-carboxylate
CID 177207258
tert-butyl (2S,5S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-5-methyl-3-oxopiperidine-1-carboxylate
CID 177204927
tert-butyl 3-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176550361
tert-butyl 2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5R)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (5S)-2-chloro-5-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;methyl thiohypofluorite
CID 162110920
tert-butyl N-[(3R,4R)-7-(difluoromethoxy)-3-hydroxy-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]carbamate
CID 177204655
tert-butyl 1-(4-bromo-5-chloro-1H-imidazol-2-yl)-1,3-dihydroisoindole-2-carboxylate
CID 156701730
tert-butyl 6-(difluoromethoxy)-1-[(3-fluoro-4-trimethylsilylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140774257
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
CID 157399744
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl N-[2-chloro-6-(difluoromethoxy)-4-pyridinyl]carbamate
CID 177331060

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate (CID 177205269) is tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate is C=C1CN(C(=O)OC(C)(C)C)[C@H](c2ccc(OC(F)F)nc2Cl)C(=O)CS1.
What is the InChIKey of tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate?
The InChIKey is LDAQIFYFJCIOGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19ClF2N2O4S/c1-9-7-22(16(24)26-17(2,3)4)13(11(23)8-27-9)10-5-6-12(21-14(10)18)25-15(19)20/h5-6,13,15H,1,7-8H2,2-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate?
tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[2-chloro-6-(difluoromethoxy)-3-pyridinyl]-2-methylidene-6-oxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 177205269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).