phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate

C24H24N2O4S — CID 24738023

IUPACphenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
SMILESO=C(CNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)Oc1ccccc1
InChIInChI=1S/C24H24N2O4S/c27-21(30-18-10-3-1-4-11-18)16-25-23(29)24(13-7-2-8-14-24)26-22(28)20-15-17-9-5-6-12-19(17)31-20/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,25,29)(H,26,28)
InChIKeyGORVFRKSALJEHT-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.06
Rot. Bonds6

About phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate

phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate (PubChem CID 24738023) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Namephenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
PubChem CID24738023
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Namephenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate
SMILESO=C(CNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)Oc1ccccc1
InChIInChI=1S/C24H24N2O4S/c27-21(30-18-10-3-1-4-11-18)16-25-23(29)24(13-7-2-8-14-24)26-22(28)20-15-17-9-5-6-12-19(17)31-20/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,25,29)(H,26,28)
InChIKeyGORVFRKSALJEHT-UHFFFAOYSA-N
XLogP4.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
The IUPAC name of phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate (CID 24738023) is phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
The canonical SMILES for phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate is O=C(CNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
The InChIKey is GORVFRKSALJEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c27-21(30-18-10-3-1-4-11-18)16-25-23(29)24(13-7-2-8-14-24)26-22(28)20-15-17-9-5-6-12-19(17)31-20/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,25,29)(H,26,28).
What are the key properties of phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate?
phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate has a molecular weight of 436.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[1-(1-benzothiophene-2-carbonylamino)cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 24738023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).