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

C22H25N3OS2 — CID 3197538

IUPAC2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H25N3OS2/c1-5-8-18-23-21(20-14(3)15(4)28-22(20)24-18)27-12-19(26)25-13(2)11-16-9-6-7-10-17(16)25/h6-7,9-10,13H,5,8,11-12H2,1-4H3
InChIKeyLSZQUPRZSNNOKU-UHFFFAOYSA-N
MW411.60 g/mol
LogP5.33
Rot. Bonds5

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

2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3197538) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3197538
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1
InChIInChI=1S/C22H25N3OS2/c1-5-8-18-23-21(20-14(3)15(4)28-22(20)24-18)27-12-19(26)25-13(2)11-16-9-6-7-10-17(16)25/h6-7,9-10,13H,5,8,11-12H2,1-4H3
InChIKeyLSZQUPRZSNNOKU-UHFFFAOYSA-N
XLogP5.33
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.33
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-propylthieno[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-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3197538) is 2-(5,6-dimethyl-2-propylthieno[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-propylthieno[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-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CCCc1nc(SCC(=O)N2c3ccccc3CC2C)c2c(C)c(C)sc2n1.
What is the InChIKey of 2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is LSZQUPRZSNNOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-5-8-18-23-21(20-14(3)15(4)28-22(20)24-18)27-12-19(26)25-13(2)11-16-9-6-7-10-17(16)25/h6-7,9-10,13H,5,8,11-12H2,1-4H3.
What are the key properties of 2-(5,6-dimethyl-2-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-(5,6-dimethyl-2-propylthieno[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 5.33, 5 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-propylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3197538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).