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

C21H23N3OS2 — CID 3197516

IUPAC2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H23N3OS2/c1-5-17-22-20(19-13(3)14(4)27-21(19)23-17)26-11-18(25)24-12(2)10-15-8-6-7-9-16(15)24/h6-9,12H,5,10-11H2,1-4H3
InChIKeyVPEBRLWUJRTXGU-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.94
Rot. Bonds4

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

2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3197516) has the molecular formula C21H23N3OS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3197516
Molecular FormulaC21H23N3OS2
Molecular Weight397.57 g/mol
Exact Mass397.13
IUPAC Name2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1
InChIInChI=1S/C21H23N3OS2/c1-5-17-22-20(19-13(3)14(4)27-21(19)23-17)26-11-18(25)24-12(2)10-15-8-6-7-9-16(15)24/h6-9,12H,5,10-11H2,1-4H3
InChIKeyVPEBRLWUJRTXGU-UHFFFAOYSA-N
XLogP4.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-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-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3197516) is 2-(2-ethyl-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-ethyl-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-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is VPEBRLWUJRTXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS2/c1-5-17-22-20(19-13(3)14(4)27-21(19)23-17)26-11-18(25)24-12(2)10-15-8-6-7-9-16(15)24/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 397.57 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3197516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).