2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C91H96Br4N14O8S4 — CID 162100611

IUPAC2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[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(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.COc1ccc(CN2C[C@H]3CSC(CC(=O)c4ccccc4)=N[C@@]3(c3cccc(Br)c3)C2)c(OC)c1.NC1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.O=C(CC1=N[C@@]2(c3cccc(Br)c3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C29H29BrN2O3S.C26H32BrN5O4S.C20H19BrN2OS.C16H16BrN5S/c1-34-25-12-11-21(27(14-25)35-2)16-32-17-23-18-36-28(15-26(33)20-7-4-3-5-8-20)31-29(23,19-32)22-9-6-10-24(30)13-22;1-24(2,3)35-22(33)32(23(34)36-25(4,5)6)21-30-26(17-8-7-9-19(27)12-17)16-31(14-18(26)15-37-21)20-13-28-10-11-29-20;21-17-8-4-7-15(9-17)20-13-22-11-16(20)12-25-19(23-20)10-18(24)14-5-2-1-3-6-14;17-13-3-1-2-11(6-13)16-10-22(14-7-19-4-5-20-14)8-12(16)9-23-15(18)21-16/h3-14,23H,15-19H2,1-2H3;7-13,18H,14-16H2,1-6H3;1-9,16,22H,10-13H2;1-7,12H,8-10H2,(H2,18,21)/t23-,29+;18-,26+;16-,20+;12-,16+/m0000/s1
InChIKeyZEVHEQGYHZIXQT-HVYXRTRESA-N
MW1961.74 g/mol
LogP18.97
Rot. Bonds16

About 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162100611) has the molecular formula C91H96Br4N14O8S4 and a molecular weight of 1961.74 g/mol. Its IUPAC name is 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Name2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID162100611
Molecular FormulaC91H96Br4N14O8S4
Molecular Weight1961.74 g/mol
Exact Mass1956.32
IUPAC Name2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[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(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.COc1ccc(CN2C[C@H]3CSC(CC(=O)c4ccccc4)=N[C@@]3(c3cccc(Br)c3)C2)c(OC)c1.NC1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.O=C(CC1=N[C@@]2(c3cccc(Br)c3)CNC[C@H]2CS1)c1ccccc1
InChIInChI=1S/C29H29BrN2O3S.C26H32BrN5O4S.C20H19BrN2OS.C16H16BrN5S/c1-34-25-12-11-21(27(14-25)35-2)16-32-17-23-18-36-28(15-26(33)20-7-4-3-5-8-20)31-29(23,19-32)22-9-6-10-24(30)13-22;1-24(2,3)35-22(33)32(23(34)36-25(4,5)6)21-30-26(17-8-7-9-19(27)12-17)16-31(14-18(26)15-37-21)20-13-28-10-11-29-20;21-17-8-4-7-15(9-17)20-13-22-11-16(20)12-25-19(23-20)10-18(24)14-5-2-1-3-6-14;17-13-3-1-2-11(6-13)16-10-22(14-7-19-4-5-20-14)8-12(16)9-23-15(18)21-16/h3-14,23H,15-19H2,1-2H3;7-13,18H,14-16H2,1-6H3;1-9,16,22H,10-13H2;1-7,12H,8-10H2,(H2,18,21)/t23-,29+;18-,26+;16-,20+;12-,16+/m0000/s1
InChIKeyZEVHEQGYHZIXQT-HVYXRTRESA-N
XLogP18.97
TPSA257.21 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001961.74
LogP ≤ 518.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[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 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162100611) is 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[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(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.COc1ccc(CN2C[C@H]3CSC(CC(=O)c4ccccc4)=N[C@@]3(c3cccc(Br)c3)C2)c(OC)c1.NC1=N[C@@]2(c3cccc(Br)c3)CN(c3cnccn3)C[C@H]2CS1.O=C(CC1=N[C@@]2(c3cccc(Br)c3)CNC[C@H]2CS1)c1ccccc1.
What is the InChIKey of 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZEVHEQGYHZIXQT-HVYXRTRESA-N. The full InChI is InChI=1S/C29H29BrN2O3S.C26H32BrN5O4S.C20H19BrN2OS.C16H16BrN5S/c1-34-25-12-11-21(27(14-25)35-2)16-32-17-23-18-36-28(15-26(33)20-7-4-3-5-8-20)31-29(23,19-32)22-9-6-10-24(30)13-22;1-24(2,3)35-22(33)32(23(34)36-25(4,5)6)21-30-26(17-8-7-9-19(27)12-17)16-31(14-18(26)15-37-21)20-13-28-10-11-29-20;21-17-8-4-7-15(9-17)20-13-22-11-16(20)12-25-19(23-20)10-18(24)14-5-2-1-3-6-14;17-13-3-1-2-11(6-13)16-10-22(14-7-19-4-5-20-14)8-12(16)9-23-15(18)21-16/h3-14,23H,15-19H2,1-2H3;7-13,18H,14-16H2,1-6H3;1-9,16,22H,10-13H2;1-7,12H,8-10H2,(H2,18,21)/t23-,29+;18-,26+;16-,20+;12-,16+/m0000/s1.
What are the key properties of 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 1961.74 g/mol, XLogP of 18.97, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-7a-(3-bromophenyl)-4a,5,6,7-tetrahydro-4H-pyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;2-[(4aR,7aS)-7a-(3-bromophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;tert-butyl N-[(4aR,7aS)-7a-(3-bromophenyl)-6-pyrazin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162100611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).