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

C17H17ClN4OS — CID 135415506

IUPAC2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccccc3Cl)CC2)nc2ccsc12
InChIInChI=1S/C17H17ClN4OS/c18-12-3-1-2-4-14(12)22-8-6-21(7-9-22)11-15-19-13-5-10-24-16(13)17(23)20-15/h1-5,10H,6-9,11H2,(H,19,20,23)
InChIKeyICLSUIGTKFNISP-UHFFFAOYSA-N
MW360.87 g/mol
LogP2.96
Rot. Bonds3

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

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135415506) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135415506
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3ccccc3Cl)CC2)nc2ccsc12
InChIInChI=1S/C17H17ClN4OS/c18-12-3-1-2-4-14(12)22-8-6-21(7-9-22)11-15-19-13-5-10-24-16(13)17(23)20-15/h1-5,10H,6-9,11H2,(H,19,20,23)
InChIKeyICLSUIGTKFNISP-UHFFFAOYSA-N
XLogP2.96
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135415506) is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(c3ccccc3Cl)CC2)nc2ccsc12.
What is the InChIKey of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ICLSUIGTKFNISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c18-12-3-1-2-4-14(12)22-8-6-21(7-9-22)11-15-19-13-5-10-24-16(13)17(23)20-15/h1-5,10H,6-9,11H2,(H,19,20,23).
What are the key properties of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 360.87 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135415506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).