N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

C27H23N5O3S2 — CID 67158417

IUPACN-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(NC(=O)c3ccccc3NC(=O)c3ccsc3)[nH]nc2s1)c1ccccc1
InChIInChI=1S/C27H23N5O3S2/c1-27(2,17-8-4-3-5-9-17)30-25(35)21-14-19-22(31-32-26(19)37-21)29-24(34)18-10-6-7-11-20(18)28-23(33)16-12-13-36-15-16/h3-15H,1-2H3,(H,28,33)(H,30,35)(H2,29,31,32,34)
InChIKeySTGRRNIWPBBYLB-UHFFFAOYSA-N
MW529.65 g/mol
LogP5.86
Rot. Bonds7

About N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 67158417) has the molecular formula C27H23N5O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID67158417
Molecular FormulaC27H23N5O3S2
Molecular Weight529.65 g/mol
Exact Mass529.12
IUPAC NameN-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(NC(=O)c3ccccc3NC(=O)c3ccsc3)[nH]nc2s1)c1ccccc1
InChIInChI=1S/C27H23N5O3S2/c1-27(2,17-8-4-3-5-9-17)30-25(35)21-14-19-22(31-32-26(19)37-21)29-24(34)18-10-6-7-11-20(18)28-23(33)16-12-13-36-15-16/h3-15H,1-2H3,(H,28,33)(H,30,35)(H2,29,31,32,34)
InChIKeySTGRRNIWPBBYLB-UHFFFAOYSA-N
XLogP5.86
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 67158417) is N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is CC(C)(NC(=O)c1cc2c(NC(=O)c3ccccc3NC(=O)c3ccsc3)[nH]nc2s1)c1ccccc1.
What is the InChIKey of N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is STGRRNIWPBBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S2/c1-27(2,17-8-4-3-5-9-17)30-25(35)21-14-19-22(31-32-26(19)37-21)29-24(34)18-10-6-7-11-20(18)28-23(33)16-12-13-36-15-16/h3-15H,1-2H3,(H,28,33)(H,30,35)(H2,29,31,32,34).
What are the key properties of N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide?
N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 5.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropan-2-yl)-3-[[2-(thiophene-3-carbonylamino)benzoyl]amino]-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 67158417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).