5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H28N4O4S2 — CID 55329711

IUPAC5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCN(C(=O)C4CCCO4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H28N4O4S2/c1-12-13(2)31-19-17(12)18(26)22-16(23-19)11-30-14(3)20(27)24-6-8-25(9-7-24)21(28)15-5-4-10-29-15/h14-15H,4-11H2,1-3H3,(H,22,23,26)
InChIKeyXCMWENVMCNEHRN-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.07
Rot. Bonds5

About 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55329711) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55329711
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Name5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSC(C)C(=O)N3CCN(C(=O)C4CCCO4)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C21H28N4O4S2/c1-12-13(2)31-19-17(12)18(26)22-16(23-19)11-30-14(3)20(27)24-6-8-25(9-7-24)21(28)15-5-4-10-29-15/h14-15H,4-11H2,1-3H3,(H,22,23,26)
InChIKeyXCMWENVMCNEHRN-UHFFFAOYSA-N
XLogP2.07
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 56512152
2-[[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46589882
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[1-(oxolan-2-yl)ethyl]propanamide
CID 55609525
2-[[1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55646196
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 24688288
2-[[1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55805198
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2,4-dioxoimidazolidin-1-yl)propanamide
CID 51923489
(2R)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 99782976
N-[3-(aminomethyl)pentan-3-yl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119570208

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 55329711) is 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSC(C)C(=O)N3CCN(C(=O)C4CCCO4)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XCMWENVMCNEHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-12-13(2)31-19-17(12)18(26)22-16(23-19)11-30-14(3)20(27)24-6-8-25(9-7-24)21(28)15-5-4-10-29-15/h14-15H,4-11H2,1-3H3,(H,22,23,26).
What are the key properties of 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 464.61 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[[1-oxo-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55329711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).