2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid

C29H30N2O4S — CID 24945673

IUPAC2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(-c2ccc(CN3C(=O)C4(CCCC4)N=C3Cc3ccsc3)cc2)c1)C(=O)O
InChIInChI=1S/C29H30N2O4S/c1-28(2,27(33)34)35-24-7-5-6-23(17-24)22-10-8-20(9-11-22)18-31-25(16-21-12-15-36-19-21)30-29(26(31)32)13-3-4-14-29/h5-12,15,17,19H,3-4,13-14,16,18H2,1-2H3,(H,33,34)
InChIKeyISJKIZMEBGPXCR-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.95
Rot. Bonds8

About 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid

2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid (PubChem CID 24945673) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid
PubChem CID24945673
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(-c2ccc(CN3C(=O)C4(CCCC4)N=C3Cc3ccsc3)cc2)c1)C(=O)O
InChIInChI=1S/C29H30N2O4S/c1-28(2,27(33)34)35-24-7-5-6-23(17-24)22-10-8-20(9-11-22)18-31-25(16-21-12-15-36-19-21)30-29(26(31)32)13-3-4-14-29/h5-12,15,17,19H,3-4,13-14,16,18H2,1-2H3,(H,33,34)
InChIKeyISJKIZMEBGPXCR-UHFFFAOYSA-N
XLogP5.95
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid (CID 24945673) is 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid is CC(C)(Oc1cccc(-c2ccc(CN3C(=O)C4(CCCC4)N=C3Cc3ccsc3)cc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
The InChIKey is ISJKIZMEBGPXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-28(2,27(33)34)35-24-7-5-6-23(17-24)22-10-8-20(9-11-22)18-31-25(16-21-12-15-36-19-21)30-29(26(31)32)13-3-4-14-29/h5-12,15,17,19H,3-4,13-14,16,18H2,1-2H3,(H,33,34).
What are the key properties of 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid?
2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid has a molecular weight of 502.64 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[[4-oxo-2-(thiophen-3-ylmethyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 24945673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).