2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile

C24H19N5OS — CID 112815442

IUPAC2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C24H19N5OS/c25-15-17-5-1-2-6-18(17)19-7-3-4-8-20(19)24(30)29-12-10-28(11-13-29)22-21-9-14-31-23(21)27-16-26-22/h1-9,14,16H,10-13H2
InChIKeyJLSOVGUWXGZFRE-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.19
Rot. Bonds3

About 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile

2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile (PubChem CID 112815442) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
PubChem CID112815442
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccccc1C(=O)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C24H19N5OS/c25-15-17-5-1-2-6-18(17)19-7-3-4-8-20(19)24(30)29-12-10-28(11-13-29)22-21-9-14-31-23(21)27-16-26-22/h1-9,14,16H,10-13H2
InChIKeyJLSOVGUWXGZFRE-UHFFFAOYSA-N
XLogP4.19
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 112823901
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
[2-(2,3-dimethylanilino)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112815437
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814460
2-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51197855
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585
4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
CID 157019262
(5-methylsulfanyl-2-nitrophenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814637

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
The IUPAC name of 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile (CID 112815442) is 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile is N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
The InChIKey is JLSOVGUWXGZFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c25-15-17-5-1-2-6-18(17)19-7-3-4-8-20(19)24(30)29-12-10-28(11-13-29)22-21-9-14-31-23(21)27-16-26-22/h1-9,14,16H,10-13H2.
What are the key properties of 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile has a molecular weight of 425.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 112815442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).