5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H27N5OS2 — CID 23155980

IUPAC5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H27N5OS2/c1-16-17(2)32-23-21(16)22(30)26-24(27-23)31-15-5-10-28-11-13-29(14-12-28)20-9-8-18-6-3-4-7-19(18)25-20/h3-4,6-9H,5,10-15H2,1-2H3,(H,26,27,30)
InChIKeyDWCWRMNZCYONIV-UHFFFAOYSA-N
MW465.65 g/mol
LogP4.45
Rot. Bonds6

About 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 23155980) has the molecular formula C24H27N5OS2 and a molecular weight of 465.65 g/mol. Its IUPAC name is 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID23155980
Molecular FormulaC24H27N5OS2
Molecular Weight465.65 g/mol
Exact Mass465.17
IUPAC Name5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H27N5OS2/c1-16-17(2)32-23-21(16)22(30)26-24(27-23)31-15-5-10-28-11-13-29(14-12-28)20-9-8-18-6-3-4-7-19(18)25-20/h3-4,6-9H,5,10-15H2,1-2H3,(H,26,27,30)
InChIKeyDWCWRMNZCYONIV-UHFFFAOYSA-N
XLogP4.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 23155980) is 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DWCWRMNZCYONIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS2/c1-16-17(2)32-23-21(16)22(30)26-24(27-23)31-15-5-10-28-11-13-29(14-12-28)20-9-8-18-6-3-4-7-19(18)25-20/h3-4,6-9H,5,10-15H2,1-2H3,(H,26,27,30).
What are the key properties of 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 465.65 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23155980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).