2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one

C20H22N4O4S2 — CID 24625264

IUPAC2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C20H22N4O4S2/c1-13-16-18(25)21-15(12-14-6-4-3-5-7-14)22-19(16)29-17(13)20(26)23-8-10-24(11-9-23)30(2,27)28/h3-7H,8-12H2,1-2H3,(H,21,22,25)
InChIKeyNSTQTONRLPQHOK-UHFFFAOYSA-N
MW446.55 g/mol
LogP1.60
Rot. Bonds4

About 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24625264) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24625264
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C20H22N4O4S2/c1-13-16-18(25)21-15(12-14-6-4-3-5-7-14)22-19(16)29-17(13)20(26)23-8-10-24(11-9-23)30(2,27)28/h3-7H,8-12H2,1-2H3,(H,21,22,25)
InChIKeyNSTQTONRLPQHOK-UHFFFAOYSA-N
XLogP1.60
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 158317453
2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498198
1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid
CID 110498204
2-(furan-3-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68663373
2-benzyl-5-methyl-4-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551317
2-[(dimethylamino)methyl]-6-(3,5-dimethylpiperidine-1-carbonyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498202
2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-benzyl-5-methyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865222
2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 43019059
2-benzyl-N-[(2-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544332

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 24625264) is 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NSTQTONRLPQHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13-16-18(25)21-15(12-14-6-4-3-5-7-14)22-19(16)29-17(13)20(26)23-8-10-24(11-9-23)30(2,27)28/h3-7H,8-12H2,1-2H3,(H,21,22,25).
What are the key properties of 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.55 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24625264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).