2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C22H25N3OS2 — CID 3192294

IUPAC2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCc1sc2nc(C(C)C)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIInChI=1S/C22H25N3OS2/c1-12(2)20-23-21(19-14(4)15(5)28-22(19)24-20)27-11-18(26)25-13(3)10-16-8-6-7-9-17(16)25/h6-9,12-13H,10-11H2,1-5H3
InChIKeyNTVCDECUKOOWHJ-UHFFFAOYSA-N
MW411.60 g/mol
LogP5.50
Rot. Bonds4

About 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3192294) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3192294
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCc1sc2nc(C(C)C)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIInChI=1S/C22H25N3OS2/c1-12(2)20-23-21(19-14(4)15(5)28-22(19)24-20)27-11-18(26)25-13(3)10-16-8-6-7-9-17(16)25/h6-9,12-13H,10-11H2,1-5H3
InChIKeyNTVCDECUKOOWHJ-UHFFFAOYSA-N
XLogP5.50
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3192294) is 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is Cc1sc2nc(C(C)C)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is NTVCDECUKOOWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-12(2)20-23-21(19-14(4)15(5)28-22(19)24-20)27-11-18(26)25-13(3)10-16-8-6-7-9-17(16)25/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 411.60 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3192294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).