S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate

C15H22N2O2S — CID 86726299

IUPACS-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](N)C(=O)Nc1ccccc1
InChIInChI=1S/C15H22N2O2S/c1-12(18)20-11-7-3-6-10-14(16)15(19)17-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-11,16H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyHDNNWZIJXOFDHM-AWEZNQCLSA-N
MW294.42 g/mol
LogP2.79
Rot. Bonds8

About S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate

S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate (PubChem CID 86726299) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate
PubChem CID86726299
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameS-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](N)C(=O)Nc1ccccc1
InChIInChI=1S/C15H22N2O2S/c1-12(18)20-11-7-3-6-10-14(16)15(19)17-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-11,16H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyHDNNWZIJXOFDHM-AWEZNQCLSA-N
XLogP2.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.79
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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Related Compounds

S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637
S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate
CID 71538209
S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate
CID 10945372
N-(3-acetamidophenyl)-2-aminohexanamide
CID 60852572
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096
S-heptyl N-phenylcarbamothioate
CID 118643411
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757

Frequently Asked Questions

What is the IUPAC name of S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate?
The IUPAC name of S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate (CID 86726299) is S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate?
The canonical SMILES for S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate is CC(=O)SCCCCC[C@H](N)C(=O)Nc1ccccc1.
What is the InChIKey of S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate?
The InChIKey is HDNNWZIJXOFDHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12(18)20-11-7-3-6-10-14(16)15(19)17-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-11,16H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate?
S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate has a molecular weight of 294.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-6-amino-7-anilino-7-oxoheptyl] ethanethioate is sourced from PubChem (CID 86726299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).