tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

C33H31F2N5O4S — CID 154944479

IUPACtert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)OC(C)(C)C)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1
InChIInChI=1S/C33H31F2N5O4S/c1-5-13-43-28-17-36-27(16-37-28)26(35)15-21-11-12-25(34)24(14-21)33-20-40(31(42)44-32(2,3)4)18-23(33)19-45-30(39-33)38-29(41)22-9-7-6-8-10-22/h1,6-12,14-17,23H,13,18-20H2,2-4H3,(H,38,39,41)/b26-15-/t23-,33+/m1/s1
InChIKeyNJLUXSHTLLOLED-JNHJPJDMSA-N
MW631.71 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (PubChem CID 154944479) has the molecular formula C33H31F2N5O4S and a molecular weight of 631.71 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
PubChem CID154944479
Molecular FormulaC33H31F2N5O4S
Molecular Weight631.71 g/mol
Exact Mass631.21
IUPAC Nametert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
SMILESC#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)OC(C)(C)C)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1
InChIInChI=1S/C33H31F2N5O4S/c1-5-13-43-28-17-36-27(16-37-28)26(35)15-21-11-12-25(34)24(14-21)33-20-40(31(42)44-32(2,3)4)18-23(33)19-45-30(39-33)38-29(41)22-9-7-6-8-10-22/h1,6-12,14-17,23H,13,18-20H2,2-4H3,(H,38,39,41)/b26-15-/t23-,33+/m1/s1
InChIKeyNJLUXSHTLLOLED-JNHJPJDMSA-N
XLogP5.69
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate with MolForge

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Related Compounds

N-[(4aR,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-pyrimidin-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 135126180
2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 158642666
tert-butyl (4aR,7aR)-2-benzamido-7a-thiophen-2-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate
CID 86762224
N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 135125569
N-[(4aR,7aS)-6-carbamimidoyl-7a-(2,5-difluorophenyl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]benzamide
CID 90068826
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557048
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 135285416
(4aR,7aS)-7a-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 135126534
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-N-(2-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 126557756
(4S,5S,6S)-2-amino-N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126557211
tert-butyl N-[(1S,5S,6S)-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-1-(methylcarbamoyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140892483
[(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 135285430

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The IUPAC name of tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate (CID 154944479) is tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]34CN(C(=O)OC(C)(C)C)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)c2)cn1.
What is the InChIKey of tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
The InChIKey is NJLUXSHTLLOLED-JNHJPJDMSA-N. The full InChI is InChI=1S/C33H31F2N5O4S/c1-5-13-43-28-17-36-27(16-37-28)26(35)15-21-11-12-25(34)24(14-21)33-20-40(31(42)44-32(2,3)4)18-23(33)19-45-30(39-33)38-29(41)22-9-7-6-8-10-22/h1,6-12,14-17,23H,13,18-20H2,2-4H3,(H,38,39,41)/b26-15-/t23-,33+/m1/s1.
What are the key properties of tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate?
tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate has a molecular weight of 631.71 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aS)-2-benzamido-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate is sourced from PubChem (CID 154944479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).