4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid

C25H23N5O3S — CID 138479984

IUPAC4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid
SMILESCc1nnc2n1-c1sc(C#Cc3cnn(CCCC(=O)O)c3)c(Cc3ccccc3)c1COC2
InChIInChI=1S/C25H23N5O3S/c1-17-27-28-23-16-33-15-21-20(12-18-6-3-2-4-7-18)22(34-25(21)30(17)23)10-9-19-13-26-29(14-19)11-5-8-24(31)32/h2-4,6-7,13-14H,5,8,11-12,15-16H2,1H3,(H,31,32)
InChIKeyXMTGDLVGKBTUFN-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.72
Rot. Bonds6

About 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid

4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid (PubChem CID 138479984) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid
PubChem CID138479984
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid
SMILESCc1nnc2n1-c1sc(C#Cc3cnn(CCCC(=O)O)c3)c(Cc3ccccc3)c1COC2
InChIInChI=1S/C25H23N5O3S/c1-17-27-28-23-16-33-15-21-20(12-18-6-3-2-4-7-18)22(34-25(21)30(17)23)10-9-19-13-26-29(14-19)11-5-8-24(31)32/h2-4,6-7,13-14H,5,8,11-12,15-16H2,1H3,(H,31,32)
InChIKeyXMTGDLVGKBTUFN-UHFFFAOYSA-N
XLogP3.72
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid (CID 138479984) is 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid is Cc1nnc2n1-c1sc(C#Cc3cnn(CCCC(=O)O)c3)c(Cc3ccccc3)c1COC2.
What is the InChIKey of 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid?
The InChIKey is XMTGDLVGKBTUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-17-27-28-23-16-33-15-21-20(12-18-6-3-2-4-7-18)22(34-25(21)30(17)23)10-9-19-13-26-29(14-19)11-5-8-24(31)32/h2-4,6-7,13-14H,5,8,11-12,15-16H2,1H3,(H,31,32).
What are the key properties of 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid?
4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid has a molecular weight of 473.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 138479984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).