6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H28N6O2S2 — CID 26950432

IUPAC6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](c1nnc(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C24H28N6O2S2/c1-6-17(29(4)5)21-27-28-24(30(21)12-16-10-8-7-9-11-16)33-13-18-25-22(32)19-14(2)20(15(3)31)34-23(19)26-18/h7-11,17H,6,12-13H2,1-5H3,(H,25,26,32)/t17-/m0/s1
InChIKeyKRBBIEMSUNUKGF-KRWDZBQOSA-N
MW496.66 g/mol
LogP4.44
Rot. Bonds9

About 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 26950432) has the molecular formula C24H28N6O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID26950432
Molecular FormulaC24H28N6O2S2
Molecular Weight496.66 g/mol
Exact Mass496.17
IUPAC Name6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC[C@@H](c1nnc(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C24H28N6O2S2/c1-6-17(29(4)5)21-27-28-24(30(21)12-16-10-8-7-9-11-16)33-13-18-25-22(32)19-14(2)20(15(3)31)34-23(19)26-18/h7-11,17H,6,12-13H2,1-5H3,(H,25,26,32)/t17-/m0/s1
InChIKeyKRBBIEMSUNUKGF-KRWDZBQOSA-N
XLogP4.44
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-acetyl-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26950429
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2457824
6-acetyl-5-methyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882490
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16512178
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 2668323
6-acetyl-5-methyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7839268
N-(4-acetamidophenyl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41040640
N-(3-acetylphenyl)-2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512238
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252499
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7252497
2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 41119504
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetic acid
CID 40810364

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 26950432) is 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is CC[C@@H](c1nnc(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KRBBIEMSUNUKGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N6O2S2/c1-6-17(29(4)5)21-27-28-24(30(21)12-16-10-8-7-9-11-16)33-13-18-25-22(32)19-14(2)20(15(3)31)34-23(19)26-18/h7-11,17H,6,12-13H2,1-5H3,(H,25,26,32)/t17-/m0/s1.
What are the key properties of 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 496.66 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26950432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).