2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one

C22H18N2O4S2 — CID 158317453

IUPAC2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)Cc2ccccc2)sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C22H18N2O4S2/c1-14-19-21(26)23-18(13-30(27,28)16-10-6-3-7-11-16)24-22(19)29-20(14)17(25)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,23,24,26)
InChIKeyGOLAMOUKDIBDAE-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.69
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 158317453) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID158317453
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)Cc2ccccc2)sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C22H18N2O4S2/c1-14-19-21(26)23-18(13-30(27,28)16-10-6-3-7-11-16)24-22(19)29-20(14)17(25)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,23,24,26)
InChIKeyGOLAMOUKDIBDAE-UHFFFAOYSA-N
XLogP3.69
TPSA96.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24625264
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
2-(furan-3-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68663373
ethyl 2-[(benzylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46015470
2-benzyl-N-[(2-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544332
2-[(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfonyl]acetic acid
CID 2077652
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-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888388
2-benzyl-N-[(3-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24545211
2-[(3-ethoxycarbonylphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68664528

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 158317453) is 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)Cc2ccccc2)sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GOLAMOUKDIBDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-14-19-21(26)23-18(13-30(27,28)16-10-6-3-7-11-16)24-22(19)29-20(14)17(25)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,23,24,26).
What are the key properties of 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 438.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-5-methyl-6-(2-phenylacetyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 158317453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).