1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C13H13N3OS2 — CID 4814798

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nncs1
InChIInChI=1S/C13H13N3OS2/c1-9-6-10-4-2-3-5-11(10)16(9)12(17)7-18-13-15-14-8-19-13/h2-5,8-9H,6-7H2,1H3
InChIKeyQEGCNDOHVBKLLJ-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.61
Rot. Bonds3

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 4814798) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID4814798
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nncs1
InChIInChI=1S/C13H13N3OS2/c1-9-6-10-4-2-3-5-11(10)16(9)12(17)7-18-13-15-14-8-19-13/h2-5,8-9H,6-7H2,1H3
InChIKeyQEGCNDOHVBKLLJ-UHFFFAOYSA-N
XLogP2.61
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 4814798) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is CC1Cc2ccccc2N1C(=O)CSc1nncs1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is QEGCNDOHVBKLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-9-6-10-4-2-3-5-11(10)16(9)12(17)7-18-13-15-14-8-19-13/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 291.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 4814798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).