S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate

C23H29NO2S — CID 11165005

IUPACS-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H29NO2S/c1-18(2)23(26)27-16-9-4-3-8-15-22(25)24-21-14-10-13-20(17-21)19-11-6-5-7-12-19/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3,(H,24,25)
InChIKeyJSAMHHNFFRBEMT-UHFFFAOYSA-N
MW383.56 g/mol
LogP6.16
Rot. Bonds10

About S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate

S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate (PubChem CID 11165005) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate
PubChem CID11165005
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC NameS-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H29NO2S/c1-18(2)23(26)27-16-9-4-3-8-15-22(25)24-21-14-10-13-20(17-21)19-11-6-5-7-12-19/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3,(H,24,25)
InChIKeyJSAMHHNFFRBEMT-UHFFFAOYSA-N
XLogP6.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate?
The IUPAC name of S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate (CID 11165005) is S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate.
What is the SMILES notation for S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate?
The canonical SMILES for S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate is CC(C)C(=O)SCCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate?
The InChIKey is JSAMHHNFFRBEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-18(2)23(26)27-16-9-4-3-8-15-22(25)24-21-14-10-13-20(17-21)19-11-6-5-7-12-19/h5-7,10-14,17-18H,3-4,8-9,15-16H2,1-2H3,(H,24,25).
What are the key properties of S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate?
S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate has a molecular weight of 383.56 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[7-oxo-7-(3-phenylanilino)heptyl] 2-methylpropanethioate is sourced from PubChem (CID 11165005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).