2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H24N4OS — CID 124730751

IUPAC2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN1CC[C@H]2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)[C@H]2C1
InChIInChI=1S/C21H24N4OS/c1-24-9-7-14-8-10-25(17(14)12-24)13-19-22-20(26)16-11-18(27-21(16)23-19)15-5-3-2-4-6-15/h2-6,11,14,17H,7-10,12-13H2,1H3,(H,22,23,26)/t14-,17-/m0/s1
InChIKeyHWCUUHJCJHLCJJ-YOEHRIQHSA-N
MW380.52 g/mol
LogP3.18
Rot. Bonds3

About 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 124730751) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID124730751
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCN1CC[C@H]2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)[C@H]2C1
InChIInChI=1S/C21H24N4OS/c1-24-9-7-14-8-10-25(17(14)12-24)13-19-22-20(26)16-11-18(27-21(16)23-19)15-5-3-2-4-6-15/h2-6,11,14,17H,7-10,12-13H2,1H3,(H,22,23,26)/t14-,17-/m0/s1
InChIKeyHWCUUHJCJHLCJJ-YOEHRIQHSA-N
XLogP3.18
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11926368
2-[[cyclopropyl(1-cyclopropylethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46444147
tert-butyl N-[1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperidin-4-yl]carbamate
CID 56524864
2-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 97314474
1-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-2,3-dihydroindole-6-sulfonamide
CID 86974762
2-[(3-chlorophenyl)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888382
2-[(pentylamino)methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147152
propan-2-yl 2-(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
CID 2106367
2-[4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 33207943
6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136820821
2-[[ethyl(2-hydroxyethyl)amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110881274
2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55838450

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 124730751) is 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CN1CC[C@H]2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)[C@H]2C1.
What is the InChIKey of 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HWCUUHJCJHLCJJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-24-9-7-14-8-10-25(17(14)12-24)13-19-22-20(26)16-11-18(27-21(16)23-19)15-5-3-2-4-6-15/h2-6,11,14,17H,7-10,12-13H2,1H3,(H,22,23,26)/t14-,17-/m0/s1.
What are the key properties of 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 380.52 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 124730751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).