3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H24N4O2S2 — CID 4151798

IUPAC3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c(=O)c2S1
InChIInChI=1S/C20H24N4O2S2/c1-14-12-16-18(28-14)19(26)22(2)20(21-16)27-13-17(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
InChIKeyKBKITDSGMKTMQO-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.26
Rot. Bonds4

About 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4151798) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4151798
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c(=O)c2S1
InChIInChI=1S/C20H24N4O2S2/c1-14-12-16-18(28-14)19(26)22(2)20(21-16)27-13-17(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
InChIKeyKBKITDSGMKTMQO-UHFFFAOYSA-N
XLogP2.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4151798) is 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)n(C)c(=O)c2S1.
What is the InChIKey of 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is KBKITDSGMKTMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-14-12-16-18(28-14)19(26)22(2)20(21-16)27-13-17(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3.
What are the key properties of 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 416.57 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4151798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).