2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

C24H26N4OS — CID 124838131

IUPAC2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESN#CCn1c(CN2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H26N4OS/c25-11-13-28-21(15-27-12-10-17-6-4-5-9-19(17)14-27)26-23-22(24(28)29)20(16-30-23)18-7-2-1-3-8-18/h1-3,7-8,16-17,19H,4-6,9-10,12-15H2/t17-,19+/m1/s1
InChIKeyBKOOOXRYZWWMHD-MJGOQNOKSA-N
MW418.57 g/mol
LogP4.66
Rot. Bonds4

About 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile

2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 124838131) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
PubChem CID124838131
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
SMILESN#CCn1c(CN2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H26N4OS/c25-11-13-28-21(15-27-12-10-17-6-4-5-9-19(17)14-27)26-23-22(24(28)29)20(16-30-23)18-7-2-1-3-8-18/h1-3,7-8,16-17,19H,4-6,9-10,12-15H2/t17-,19+/m1/s1
InChIKeyBKOOOXRYZWWMHD-MJGOQNOKSA-N
XLogP4.66
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11930085
2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824578
[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium
CID 9292088
2-[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 8888264
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023153
2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824810
2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824818
2-[2-[(3-methylpiperidin-1-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 17445386
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 11933253
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 40609259
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
2-[(4-methylpiperidin-1-yl)methyl]-3-(oxan-2-ylmethyl)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 17437421

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The IUPAC name of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile (CID 124838131) is 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is N#CCn1c(CN2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
The InChIKey is BKOOOXRYZWWMHD-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H26N4OS/c25-11-13-28-21(15-27-12-10-17-6-4-5-9-19(17)14-27)26-23-22(24(28)29)20(16-30-23)18-7-2-1-3-8-18/h1-3,7-8,16-17,19H,4-6,9-10,12-15H2/t17-,19+/m1/s1.
What are the key properties of 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile?
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 418.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 124838131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).