N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide

C58H45N11O7S5 — CID 173186671

IUPACN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CC(C)S(=O)(=O)N(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)c1ccccc1-c1ccnc2c(C(=O)c3cccs3)cnn12)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C58H45N11O7S5/c1-3-4-30-80(73,74)65(40-14-7-12-38(31-40)46-21-24-59-56-43(33-62-66(46)56)53(70)50-18-9-27-77-50)36-37(2)81(75,76)69(41-15-8-13-39(32-41)47-22-25-60-57-44(34-63-67(47)57)54(71)51-19-10-28-78-51)49-17-6-5-16-42(49)48-23-26-61-58-45(35-64-68(48)58)55(72)52-20-11-29-79-52/h5-29,31-35,37H,3-4,30,36H2,1-2H3
InChIKeySRARKPBHYDRIFG-UHFFFAOYSA-N
MW1168.40 g/mol
LogP11.19
Rot. Bonds20

About N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide

N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide (PubChem CID 173186671) has the molecular formula C58H45N11O7S5 and a molecular weight of 1168.40 g/mol. Its IUPAC name is N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide
PubChem CID173186671
Molecular FormulaC58H45N11O7S5
Molecular Weight1168.40 g/mol
Exact Mass1167.21
IUPAC NameN-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CC(C)S(=O)(=O)N(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)c1ccccc1-c1ccnc2c(C(=O)c3cccs3)cnn12)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
InChIInChI=1S/C58H45N11O7S5/c1-3-4-30-80(73,74)65(40-14-7-12-38(31-40)46-21-24-59-56-43(33-62-66(46)56)53(70)50-18-9-27-77-50)36-37(2)81(75,76)69(41-15-8-13-39(32-41)47-22-25-60-57-44(34-63-67(47)57)54(71)51-19-10-28-78-51)49-17-6-5-16-42(49)48-23-26-61-58-45(35-64-68(48)58)55(72)52-20-11-29-79-52/h5-29,31-35,37H,3-4,30,36H2,1-2H3
InChIKeySRARKPBHYDRIFG-UHFFFAOYSA-N
XLogP11.19
TPSA216.54 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.40
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide (CID 173186671) is N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide is CCCCS(=O)(=O)N(CC(C)S(=O)(=O)N(c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1)c1ccccc1-c1ccnc2c(C(=O)c3cccs3)cnn12)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1.
What is the InChIKey of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide?
The InChIKey is SRARKPBHYDRIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N11O7S5/c1-3-4-30-80(73,74)65(40-14-7-12-38(31-40)46-21-24-59-56-43(33-62-66(46)56)53(70)50-18-9-27-77-50)36-37(2)81(75,76)69(41-15-8-13-39(32-41)47-22-25-60-57-44(34-63-67(47)57)54(71)51-19-10-28-78-51)49-17-6-5-16-42(49)48-23-26-61-58-45(35-64-68(48)58)55(72)52-20-11-29-79-52/h5-29,31-35,37H,3-4,30,36H2,1-2H3.
What are the key properties of N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide?
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide has a molecular weight of 1168.40 g/mol, XLogP of 11.19, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-N-[2-[[2-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]sulfamoyl]propyl]butane-1-sulfonamide is sourced from PubChem (CID 173186671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).