1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C20H19N3O2S3 — CID 4859010

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(CSc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc1
InChIInChI=1S/C20H19N3O2S3/c1-25-16-8-6-14(7-9-16)12-26-19-21-22-20(28-19)27-13-18(24)23-11-10-15-4-2-3-5-17(15)23/h2-9H,10-13H2,1H3
InChIKeyDTEKUYMTKUWTCV-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.52
Rot. Bonds7

About 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4859010) has the molecular formula C20H19N3O2S3 and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID4859010
Molecular FormulaC20H19N3O2S3
Molecular Weight429.59 g/mol
Exact Mass429.06
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(CSc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc1
InChIInChI=1S/C20H19N3O2S3/c1-25-16-8-6-14(7-9-16)12-26-19-21-22-20(28-19)27-13-18(24)23-11-10-15-4-2-3-5-17(15)23/h2-9H,10-13H2,1H3
InChIKeyDTEKUYMTKUWTCV-UHFFFAOYSA-N
XLogP4.52
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azepan-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 17422214
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 59467896
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 110370754
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3688160
N-cyclopropyl-N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 32669188
1-(2,3-dihydroindol-1-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754439
3-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947050
N-cyclopentyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7820236
1-(2,3-dihydroindol-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798201
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 5051757
1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4859010) is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(CSc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DTEKUYMTKUWTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S3/c1-25-16-8-6-14(7-9-16)12-26-19-21-22-20(28-19)27-13-18(24)23-11-10-15-4-2-3-5-17(15)23/h2-9H,10-13H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 429.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4859010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).