3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C31H32N6O12S — CID 172844202

IUPAC3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3ccc(-c4cccs4)n3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1
InChIInChI=1S/C31H32N6O12S/c38-24-15-47-29(43)12-34-26(40)17-49-31(45)22(35-27(41)18-48-30(44)13-33-25(39)16-46-28(42)11-32-24)10-19-3-5-20(6-4-19)14-37-8-7-21(36-37)23-2-1-9-50-23/h1-9,22H,10-18H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyXEULWTQHTXXOJC-UHFFFAOYSA-N
MW712.69 g/mol
LogP-1.78
Rot. Bonds5

About 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 172844202) has the molecular formula C31H32N6O12S and a molecular weight of 712.69 g/mol. Its IUPAC name is 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID172844202
Molecular FormulaC31H32N6O12S
Molecular Weight712.69 g/mol
Exact Mass712.18
IUPAC Name3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3ccc(-c4cccs4)n3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1
InChIInChI=1S/C31H32N6O12S/c38-24-15-47-29(43)12-34-26(40)17-49-31(45)22(35-27(41)18-48-30(44)13-33-25(39)16-46-28(42)11-32-24)10-19-3-5-20(6-4-19)14-37-8-7-21(36-37)23-2-1-9-50-23/h1-9,22H,10-18H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41)
InChIKeyXEULWTQHTXXOJC-UHFFFAOYSA-N
XLogP-1.78
TPSA239.42 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.69
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 172844202) is 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is O=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3ccc(-c4cccs4)n3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1.
What is the InChIKey of 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is XEULWTQHTXXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O12S/c38-24-15-47-29(43)12-34-26(40)17-49-31(45)22(35-27(41)18-48-30(44)13-33-25(39)16-46-28(42)11-32-24)10-19-3-5-20(6-4-19)14-37-8-7-21(36-37)23-2-1-9-50-23/h1-9,22H,10-18H2,(H,32,38)(H,33,39)(H,34,40)(H,35,41).
What are the key properties of 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 712.69 g/mol, XLogP of -1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-thiophen-2-ylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 172844202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).