2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H18N4O2S2 — CID 2994137

IUPAC2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N4O2S2/c23-15(12-26-18-19-16(24)14-6-11-25-17(14)20-18)22-9-7-21(8-10-22)13-4-2-1-3-5-13/h1-6,11H,7-10,12H2,(H,19,20,24)
InChIKeyRLLHZRRPAOMOLD-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.43
Rot. Bonds4

About 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2994137) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2994137
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=C(CSc1nc2sccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H18N4O2S2/c23-15(12-26-18-19-16(24)14-6-11-25-17(14)20-18)22-9-7-21(8-10-22)13-4-2-1-3-5-13/h1-6,11H,7-10,12H2,(H,19,20,24)
InChIKeyRLLHZRRPAOMOLD-UHFFFAOYSA-N
XLogP2.43
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2994137) is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is O=C(CSc1nc2sccc2c(=O)[nH]1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RLLHZRRPAOMOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c23-15(12-26-18-19-16(24)14-6-11-25-17(14)20-18)22-9-7-21(8-10-22)13-4-2-1-3-5-13/h1-6,11H,7-10,12H2,(H,19,20,24).
What are the key properties of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 386.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2994137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).