2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone

C22H23N3OS2 — CID 3193125

IUPAC2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIInChI=1S/C22H23N3OS2/c1-12-10-16-6-4-5-7-17(16)25(12)18(26)11-27-21-19-13(2)14(3)28-22(19)24-20(23-21)15-8-9-15/h4-7,12,15H,8-11H2,1-3H3
InChIKeyXYUFHTNTCRZDMU-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.26
Rot. Bonds4

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

2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3193125) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3193125
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Name2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
InChIInChI=1S/C22H23N3OS2/c1-12-10-16-6-4-5-7-17(16)25(12)18(26)11-27-21-19-13(2)14(3)28-22(19)24-20(23-21)15-8-9-15/h4-7,12,15H,8-11H2,1-3H3
InChIKeyXYUFHTNTCRZDMU-UHFFFAOYSA-N
XLogP5.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3193125) is 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C.
What is the InChIKey of 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is XYUFHTNTCRZDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-12-10-16-6-4-5-7-17(16)25(12)18(26)11-27-21-19-13(2)14(3)28-22(19)24-20(23-21)15-8-9-15/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 409.58 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3193125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).