4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

C26H25N5OS — CID 30622693

IUPAC4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H25N5OS/c1-18(31-13-11-30(12-14-31)16-20-9-7-19(15-27)8-10-20)24-28-25(32)23-22(17-33-26(23)29-24)21-5-3-2-4-6-21/h2-10,17-18H,11-14,16H2,1H3,(H,28,29,32)/t18-/m0/s1
InChIKeyARUCSKROOJOHAM-SFHVURJKSA-N
MW455.59 g/mol
LogP4.40
Rot. Bonds5

About 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 30622693) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID30622693
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile
SMILESC[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C26H25N5OS/c1-18(31-13-11-30(12-14-31)16-20-9-7-19(15-27)8-10-20)24-28-25(32)23-22(17-33-26(23)29-24)21-5-3-2-4-6-21/h2-10,17-18H,11-14,16H2,1H3,(H,28,29,32)/t18-/m0/s1
InChIKeyARUCSKROOJOHAM-SFHVURJKSA-N
XLogP4.40
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile (CID 30622693) is 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ARUCSKROOJOHAM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-18(31-13-11-30(12-14-31)16-20-9-7-19(15-27)8-10-20)24-28-25(32)23-22(17-33-26(23)29-24)21-5-3-2-4-6-21/h2-10,17-18H,11-14,16H2,1H3,(H,28,29,32)/t18-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 455.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 30622693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).