2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide

C21H25N3O2S2 — CID 8807484

IUPAC2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C(C)C
InChIInChI=1S/C21H25N3O2S2/c1-12(2)24-20(26)18-14(4)15(5)28-19(18)23-21(24)27-11-17(25)22-10-16-9-7-6-8-13(16)3/h6-9,12H,10-11H2,1-5H3,(H,22,25)
InChIKeyVHFCBZXGCBJCFN-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.37
Rot. Bonds6

About 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide

2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 8807484) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
PubChem CID8807484
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C(C)C
InChIInChI=1S/C21H25N3O2S2/c1-12(2)24-20(26)18-14(4)15(5)28-19(18)23-21(24)27-11-17(25)22-10-16-9-7-6-8-13(16)3/h6-9,12H,10-11H2,1-5H3,(H,22,25)
InChIKeyVHFCBZXGCBJCFN-UHFFFAOYSA-N
XLogP4.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46699818
2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 4791379
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081
2-[[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-ethylamino]-N-ethylacetamide
CID 8807480
2-(2-chloroprop-2-enylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47096217
2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 2659769
2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide
CID 51215600
2-(3-hydroxypropylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 51141059
5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 78764738
3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 937061
N-(3-acetylphenyl)-2-[5,6-dimethyl-4-oxo-3-[(1R)-1-phenylethyl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1174939
5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 71873101

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide (CID 8807484) is 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C(C)C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is VHFCBZXGCBJCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-12(2)24-20(26)18-14(4)15(5)28-19(18)23-21(24)27-11-17(25)22-10-16-9-7-6-8-13(16)3/h6-9,12H,10-11H2,1-5H3,(H,22,25).
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide?
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 415.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 8807484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).