2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H25N3O2S2 — CID 5094006

IUPAC2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C
InChIInChI=1S/C20H25N3O2S2/c1-11-7-16(14(4)23(11)12(2)8-25-6)17(24)9-26-19-18-13(3)15(5)27-20(18)22-10-21-19/h7,10,12H,8-9H2,1-6H3
InChIKeyOBYJZGPGMXGWJV-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.91
Rot. Bonds7

About 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 5094006) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID5094006
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C
InChIInChI=1S/C20H25N3O2S2/c1-11-7-16(14(4)23(11)12(2)8-25-6)17(24)9-26-19-18-13(3)15(5)27-20(18)22-10-21-19/h7,10,12H,8-9H2,1-6H3
InChIKeyOBYJZGPGMXGWJV-UHFFFAOYSA-N
XLogP4.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 5094006) is 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is COCC(C)n1c(C)cc(C(=O)CSc2ncnc3sc(C)c(C)c23)c1C.
What is the InChIKey of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is OBYJZGPGMXGWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-11-7-16(14(4)23(11)12(2)8-25-6)17(24)9-26-19-18-13(3)15(5)27-20(18)22-10-21-19/h7,10,12H,8-9H2,1-6H3.
What are the key properties of 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 403.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 5094006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).