2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H19ClN4OS — CID 135501955

IUPAC2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H19ClN4OS/c1-12-2-3-13(19)10-15(12)23-7-5-22(6-8-23)11-16-20-14-4-9-25-17(14)18(24)21-16/h2-4,9-10H,5-8,11H2,1H3,(H,20,21,24)
InChIKeyDYXNRVWOZOEIAV-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.27
Rot. Bonds3

About 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135501955) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135501955
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(Cl)cc1N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H19ClN4OS/c1-12-2-3-13(19)10-15(12)23-7-5-22(6-8-23)11-16-20-14-4-9-25-17(14)18(24)21-16/h2-4,9-10H,5-8,11H2,1H3,(H,20,21,24)
InChIKeyDYXNRVWOZOEIAV-UHFFFAOYSA-N
XLogP3.27
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135501955) is 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(Cl)cc1N1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DYXNRVWOZOEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-12-2-3-13(19)10-15(12)23-7-5-22(6-8-23)11-16-20-14-4-9-25-17(14)18(24)21-16/h2-4,9-10H,5-8,11H2,1H3,(H,20,21,24).
What are the key properties of 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 374.90 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135501955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).