1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

C17H17N5O3S2 — CID 8586992

IUPAC1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)Cn3nnc(-c4cccs4)n3)ccc21
InChIInChI=1S/C17H17N5O3S2/c1-2-27(24,25)21-8-7-12-10-13(5-6-14(12)21)15(23)11-22-19-17(18-20-22)16-4-3-9-26-16/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyUGKDQZWTNYSMLB-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.00
Rot. Bonds6

About 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (PubChem CID 8586992) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
PubChem CID8586992
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)Cn3nnc(-c4cccs4)n3)ccc21
InChIInChI=1S/C17H17N5O3S2/c1-2-27(24,25)21-8-7-12-10-13(5-6-14(12)21)15(23)11-22-19-17(18-20-22)16-4-3-9-26-16/h3-6,9-10H,2,7-8,11H2,1H3
InChIKeyUGKDQZWTNYSMLB-UHFFFAOYSA-N
XLogP2.00
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7561237
3-[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 55481016
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 859207
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7681130
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7680365
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 7680243
N-(cyclopenten-1-yl)-N-ethyl-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 9114265
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825657
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 8588134
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 17475815
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 115966127

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (CID 8586992) is 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is CCS(=O)(=O)N1CCc2cc(C(=O)Cn3nnc(-c4cccs4)n3)ccc21.
What is the InChIKey of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The InChIKey is UGKDQZWTNYSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-2-27(24,25)21-8-7-12-10-13(5-6-14(12)21)15(23)11-22-19-17(18-20-22)16-4-3-9-26-16/h3-6,9-10H,2,7-8,11H2,1H3.
What are the key properties of 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone has a molecular weight of 403.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 8586992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).