tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H29BrN2O5S2 — CID 58406113

IUPACtert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(Br)cs3)COCC[C@H]2CS1
InChIInChI=1S/C21H29BrN2O5S2/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)16-23-21(15-9-14(22)11-30-15)12-27-8-7-13(21)10-31-16/h9,11,13H,7-8,10,12H2,1-6H3/t13-,21-/m0/s1
InChIKeyFLNLUFBJJRDORF-ZSEKCTLFSA-N
MW533.51 g/mol
LogP6.02
Rot. Bonds1

About tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58406113) has the molecular formula C21H29BrN2O5S2 and a molecular weight of 533.51 g/mol. Its IUPAC name is tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58406113
Molecular FormulaC21H29BrN2O5S2
Molecular Weight533.51 g/mol
Exact Mass532.07
IUPAC Nametert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(Br)cs3)COCC[C@H]2CS1
InChIInChI=1S/C21H29BrN2O5S2/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)16-23-21(15-9-14(22)11-30-15)12-27-8-7-13(21)10-31-16/h9,11,13H,7-8,10,12H2,1-6H3/t13-,21-/m0/s1
InChIKeyFLNLUFBJJRDORF-ZSEKCTLFSA-N
XLogP6.02
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58406113) is tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@@]2(c3cc(Br)cs3)COCC[C@H]2CS1.
What is the InChIKey of tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FLNLUFBJJRDORF-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H29BrN2O5S2/c1-19(2,3)28-17(25)24(18(26)29-20(4,5)6)16-23-21(15-9-14(22)11-30-15)12-27-8-7-13(21)10-31-16/h9,11,13H,7-8,10,12H2,1-6H3/t13-,21-/m0/s1.
What are the key properties of tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 533.51 g/mol, XLogP of 6.02, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aR,8aR)-8a-(4-bromothiophen-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58406113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).