tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid

C50H52BBrF4N6O8S2 — CID 159619806

IUPACtert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid
SMILESCC#Cc1cncc(-c2cc([C@@]34N=C(NC(=O)OC(C)(C)C)SC[C@@H]3CCO4)c(F)cc2F)c1.CC#Cc1cncc(B(O)O)c1.CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(Br)c(F)cc3F)OCC[C@H]2CS1
InChIInChI=1S/C25H25F2N3O3S.C17H19BrF2N2O3S.C8H8BNO2/c1-5-6-15-9-16(13-28-12-15)18-10-19(21(27)11-20(18)26)25-17(7-8-32-25)14-34-22(30-25)29-23(31)33-24(2,3)4;1-16(2,3)25-15(23)21-14-22-17(9(8-26-14)4-5-24-17)10-6-11(18)13(20)7-12(10)19;1-2-3-7-4-8(9(11)12)6-10-5-7/h9-13,17H,7-8,14H2,1-4H3,(H,29,30,31);6-7,9H,4-5,8H2,1-3H3,(H,21,22,23);4-6,11-12H,1H3/t17-,25+;9-,17+;/m00./s1
InChIKeyMNTCSLDFMYKYQI-HRURPBIQSA-N
MW1095.84 g/mol
LogP8.89
Rot. Bonds4

About tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid

tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid (PubChem CID 159619806) has the molecular formula C50H52BBrF4N6O8S2 and a molecular weight of 1095.84 g/mol. Its IUPAC name is tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Nametert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid
PubChem CID159619806
Molecular FormulaC50H52BBrF4N6O8S2
Molecular Weight1095.84 g/mol
Exact Mass1094.25
IUPAC Nametert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid
SMILESCC#Cc1cncc(-c2cc([C@@]34N=C(NC(=O)OC(C)(C)C)SC[C@@H]3CCO4)c(F)cc2F)c1.CC#Cc1cncc(B(O)O)c1.CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(Br)c(F)cc3F)OCC[C@H]2CS1
InChIInChI=1S/C25H25F2N3O3S.C17H19BrF2N2O3S.C8H8BNO2/c1-5-6-15-9-16(13-28-12-15)18-10-19(21(27)11-20(18)26)25-17(7-8-32-25)14-34-22(30-25)29-23(31)33-24(2,3)4;1-16(2,3)25-15(23)21-14-22-17(9(8-26-14)4-5-24-17)10-6-11(18)13(20)7-12(10)19;1-2-3-7-4-8(9(11)12)6-10-5-7/h9-13,17H,7-8,14H2,1-4H3,(H,29,30,31);6-7,9H,4-5,8H2,1-3H3,(H,21,22,23);4-6,11-12H,1H3/t17-,25+;9-,17+;/m00./s1
InChIKeyMNTCSLDFMYKYQI-HRURPBIQSA-N
XLogP8.89
TPSA186.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.84
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid?
The IUPAC name of tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid (CID 159619806) is tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid.
What is the SMILES notation for tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid?
The canonical SMILES for tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid is CC#Cc1cncc(-c2cc([C@@]34N=C(NC(=O)OC(C)(C)C)SC[C@@H]3CCO4)c(F)cc2F)c1.CC#Cc1cncc(B(O)O)c1.CC(C)(C)OC(=O)NC1=N[C@@]2(c3cc(Br)c(F)cc3F)OCC[C@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid?
The InChIKey is MNTCSLDFMYKYQI-HRURPBIQSA-N. The full InChI is InChI=1S/C25H25F2N3O3S.C17H19BrF2N2O3S.C8H8BNO2/c1-5-6-15-9-16(13-28-12-15)18-10-19(21(27)11-20(18)26)25-17(7-8-32-25)14-34-22(30-25)29-23(31)33-24(2,3)4;1-16(2,3)25-15(23)21-14-22-17(9(8-26-14)4-5-24-17)10-6-11(18)13(20)7-12(10)19;1-2-3-7-4-8(9(11)12)6-10-5-7/h9-13,17H,7-8,14H2,1-4H3,(H,29,30,31);6-7,9H,4-5,8H2,1-3H3,(H,21,22,23);4-6,11-12H,1H3/t17-,25+;9-,17+;/m00./s1.
What are the key properties of tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid?
tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid has a molecular weight of 1095.84 g/mol, XLogP of 8.89, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,7aR)-7a-(5-bromo-2,4-difluorophenyl)-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,7aR)-7a-[2,4-difluoro-5-(5-prop-1-ynyl-3-pyridinyl)phenyl]-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-2-yl]carbamate;(5-prop-1-ynyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 159619806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).