2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one

C21H26N4OS — CID 155538877

IUPAC2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2ccsc12
InChIInChI=1S/C21H26N4OS/c26-21-20-18(9-15-27-20)22-19(23-21)8-4-5-10-24-11-13-25(14-12-24)16-17-6-2-1-3-7-17/h1-3,6-7,9,15H,4-5,8,10-14,16H2,(H,22,23,26)
InChIKeyUQMYUORMLVETCV-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.13
Rot. Bonds7

About 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 155538877) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID155538877
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2ccsc12
InChIInChI=1S/C21H26N4OS/c26-21-20-18(9-15-27-20)22-19(23-21)8-4-5-10-24-11-13-25(14-12-24)16-17-6-2-1-3-7-17/h1-3,6-7,9,15H,4-5,8,10-14,16H2,(H,22,23,26)
InChIKeyUQMYUORMLVETCV-UHFFFAOYSA-N
XLogP3.13
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 155538877) is 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2ccsc12.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UQMYUORMLVETCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c26-21-20-18(9-15-27-20)22-19(23-21)8-4-5-10-24-11-13-25(14-12-24)16-17-6-2-1-3-7-17/h1-3,6-7,9,15H,4-5,8,10-14,16H2,(H,22,23,26).
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 382.53 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155538877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).