tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C19H24BrN3O3S — CID 136968878

IUPACtert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3cc(Br)sc3c(=O)[nH]2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24BrN3O3S/c1-19(2,3)26-18(25)23-12-7-5-4-6-10(12)8-13(23)16-21-11-9-14(20)27-15(11)17(24)22-16/h9-10,12-13H,4-8H2,1-3H3,(H,21,22,24)/t10-,12-,13-/m0/s1
InChIKeyKFSXVEMLDUVJIY-DRZSPHRISA-N
MW454.39 g/mol
LogP4.99
Rot. Bonds1

About tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 136968878) has the molecular formula C19H24BrN3O3S and a molecular weight of 454.39 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID136968878
Molecular FormulaC19H24BrN3O3S
Molecular Weight454.39 g/mol
Exact Mass453.07
IUPAC Nametert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2nc3cc(Br)sc3c(=O)[nH]2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H24BrN3O3S/c1-19(2,3)26-18(25)23-12-7-5-4-6-10(12)8-13(23)16-21-11-9-14(20)27-15(11)17(24)22-16/h9-10,12-13H,4-8H2,1-3H3,(H,21,22,24)/t10-,12-,13-/m0/s1
InChIKeyKFSXVEMLDUVJIY-DRZSPHRISA-N
XLogP4.99
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-1-carboxylic acid
CID 136603327
(1R,3S,4S)-3-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 136603496
tert-butyl (2S,3aS,6aS)-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 122450852
(2S,4S)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-4-phenylpyrrolidine-1-carboxylic acid
CID 136603417
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723
tert-butyl (1R,3S,5R)-3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90299666
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl (2S)-2-[6-[(2R,5R)-5-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 126651886
tert-butyl 3-[5-(4-bromophenyl)-4-cyano-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 67008703
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 144539533
(3aS,6aS)-2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 136603513

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 136968878) is tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2nc3cc(Br)sc3c(=O)[nH]2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is KFSXVEMLDUVJIY-DRZSPHRISA-N. The full InChI is InChI=1S/C19H24BrN3O3S/c1-19(2,3)26-18(25)23-12-7-5-4-6-10(12)8-13(23)16-21-11-9-14(20)27-15(11)17(24)22-16/h9-10,12-13H,4-8H2,1-3H3,(H,21,22,24)/t10-,12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 454.39 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-(6-bromo-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 136968878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).