S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

C19H26N2O3S — CID 58608871

IUPACS-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)NC1CCc2ccccc21
InChIInChI=1S/C19H26N2O3S/c1-14(22)25-13-19(24)20-12-6-2-3-9-18(23)21-17-11-10-15-7-4-5-8-16(15)17/h4-5,7-8,17H,2-3,6,9-13H2,1H3,(H,20,24)(H,21,23)
InChIKeyHLNZZCFKYAAZLN-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.75
Rot. Bonds9

About S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 58608871) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
PubChem CID58608871
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC NameS-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCCCCCC(=O)NC1CCc2ccccc21
InChIInChI=1S/C19H26N2O3S/c1-14(22)25-13-19(24)20-12-6-2-3-9-18(23)21-17-11-10-15-7-4-5-8-16(15)17/h4-5,7-8,17H,2-3,6,9-13H2,1H3,(H,20,24)(H,21,23)
InChIKeyHLNZZCFKYAAZLN-UHFFFAOYSA-N
XLogP2.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (CID 58608871) is S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCCCCCC(=O)NC1CCc2ccccc21.
What is the InChIKey of S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is HLNZZCFKYAAZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-14(22)25-13-19(24)20-12-6-2-3-9-18(23)21-17-11-10-15-7-4-5-8-16(15)17/h4-5,7-8,17H,2-3,6,9-13H2,1H3,(H,20,24)(H,21,23).
What are the key properties of S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 362.50 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[6-(2,3-dihydro-1H-inden-1-ylamino)-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58608871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).