(E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid

C24H26N4O4S — CID 135316306

IUPAC(E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2ccc(CC3(C(=O)Nc4cc(/C=C/C(=O)O)cs4)CCCCC3)n2)cn1
InChIInChI=1S/C24H26N4O4S/c1-32-20-7-6-19(15-25-20)28-12-9-18(27-28)14-24(10-3-2-4-11-24)23(31)26-21-13-17(16-33-21)5-8-22(29)30/h5-9,12-13,15-16H,2-4,10-11,14H2,1H3,(H,26,31)(H,29,30)/b8-5+
InChIKeyXZPIXCFNGVZCAF-VMPITWQZSA-N
MW466.56 g/mol
LogP4.57
Rot. Bonds8

About (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid (PubChem CID 135316306) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid
PubChem CID135316306
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name(E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2ccc(CC3(C(=O)Nc4cc(/C=C/C(=O)O)cs4)CCCCC3)n2)cn1
InChIInChI=1S/C24H26N4O4S/c1-32-20-7-6-19(15-25-20)28-12-9-18(27-28)14-24(10-3-2-4-11-24)23(31)26-21-13-17(16-33-21)5-8-22(29)30/h5-9,12-13,15-16H,2-4,10-11,14H2,1H3,(H,26,31)(H,29,30)/b8-5+
InChIKeyXZPIXCFNGVZCAF-VMPITWQZSA-N
XLogP4.57
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid (CID 135316306) is (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid is COc1ccc(-n2ccc(CC3(C(=O)Nc4cc(/C=C/C(=O)O)cs4)CCCCC3)n2)cn1.
What is the InChIKey of (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is XZPIXCFNGVZCAF-VMPITWQZSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-32-20-7-6-19(15-25-20)28-12-9-18(27-28)14-24(10-3-2-4-11-24)23(31)26-21-13-17(16-33-21)5-8-22(29)30/h5-9,12-13,15-16H,2-4,10-11,14H2,1H3,(H,26,31)(H,29,30)/b8-5+.
What are the key properties of (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-[[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]cyclohexanecarbonyl]amino]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 135316306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).