3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide

C28H28N6O3S — CID 163415337

IUPAC3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCC1CC=CC(NC(=O)c2ccc[nH]2)=C1C(=O)Nc1[nH]nc2sc(C(=O)NC(C)(C)c3ccccc3)cc12
InChIInChI=1S/C28H28N6O3S/c1-16-9-7-12-19(30-24(35)20-13-8-14-29-20)22(16)26(37)31-23-18-15-21(38-27(18)34-33-23)25(36)32-28(2,3)17-10-5-4-6-11-17/h4-8,10-16,29H,9H2,1-3H3,(H,30,35)(H,32,36)(H2,31,33,34,37)
InChIKeyADXJLBISBJEJRG-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.84
Rot. Bonds7

About 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide

3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 163415337) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
PubChem CID163415337
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Name3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide
SMILESCC1CC=CC(NC(=O)c2ccc[nH]2)=C1C(=O)Nc1[nH]nc2sc(C(=O)NC(C)(C)c3ccccc3)cc12
InChIInChI=1S/C28H28N6O3S/c1-16-9-7-12-19(30-24(35)20-13-8-14-29-20)22(16)26(37)31-23-18-15-21(38-27(18)34-33-23)25(36)32-28(2,3)17-10-5-4-6-11-17/h4-8,10-16,29H,9H2,1-3H3,(H,30,35)(H,32,36)(H2,31,33,34,37)
InChIKeyADXJLBISBJEJRG-UHFFFAOYSA-N
XLogP4.84
TPSA131.77 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The IUPAC name of 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 163415337) is 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The canonical SMILES for 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide is CC1CC=CC(NC(=O)c2ccc[nH]2)=C1C(=O)Nc1[nH]nc2sc(C(=O)NC(C)(C)c3ccccc3)cc12.
What is the InChIKey of 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide?
The InChIKey is ADXJLBISBJEJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-16-9-7-12-19(30-24(35)20-13-8-14-29-20)22(16)26(37)31-23-18-15-21(38-27(18)34-33-23)25(36)32-28(2,3)17-10-5-4-6-11-17/h4-8,10-16,29H,9H2,1-3H3,(H,30,35)(H,32,36)(H2,31,33,34,37).
What are the key properties of 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide?
3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 528.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(1H-pyrrole-2-carbonylamino)cyclohexa-1,3-diene-1-carbonyl]amino]-N-(2-phenylpropan-2-yl)-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 163415337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).