[4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

C22H23N3O5S — CID 35625717

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H23N3O5S/c26-18(6-3-13-25-20(28)22(24-21(25)29)11-1-2-12-22)30-16-9-7-15(8-10-16)23-19(27)17-5-4-14-31-17/h4-5,7-10,14H,1-3,6,11-13H2,(H,23,27)(H,24,29)
InChIKeyVZCJWBSZBWPDAF-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.55
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate

[4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (PubChem CID 35625717) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
PubChem CID35625717
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
SMILESO=C(CCCN1C(=O)NC2(CCCC2)C1=O)Oc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C22H23N3O5S/c26-18(6-3-13-25-20(28)22(24-21(25)29)11-1-2-12-22)30-16-9-7-15(8-10-16)23-19(27)17-5-4-14-31-17/h4-5,7-10,14H,1-3,6,11-13H2,(H,23,27)(H,24,29)
InChIKeyVZCJWBSZBWPDAF-UHFFFAOYSA-N
XLogP3.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate (CID 35625717) is [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Oc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
The InChIKey is VZCJWBSZBWPDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-18(6-3-13-25-20(28)22(24-21(25)29)11-1-2-12-22)30-16-9-7-15(8-10-16)23-19(27)17-5-4-14-31-17/h4-5,7-10,14H,1-3,6,11-13H2,(H,23,27)(H,24,29).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate?
[4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate has a molecular weight of 441.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate is sourced from PubChem (CID 35625717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).