3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide

C26H25N5OS — CID 6902021

IUPAC3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/C=C3\N(C)c4ccccc4C3(C)C)cc12
InChIInChI=1S/C26H25N5OS/c1-17-19-16-22(33-25(19)31(29-17)18-10-6-5-7-11-18)24(32)28-27-15-14-23-26(2,3)20-12-8-9-13-21(20)30(23)4/h5-16H,1-4H3,(H,28,32)/b23-14-,27-15+
InChIKeyZOKWXDRDOGZXDF-ZQPJOMHKSA-N
MW455.59 g/mol
LogP5.42
Rot. Bonds4

About 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide

3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 6902021) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID6902021
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/C=C3\N(C)c4ccccc4C3(C)C)cc12
InChIInChI=1S/C26H25N5OS/c1-17-19-16-22(33-25(19)31(29-17)18-10-6-5-7-11-18)24(32)28-27-15-14-23-26(2,3)20-12-8-9-13-21(20)30(23)4/h5-16H,1-4H3,(H,28,32)/b23-14-,27-15+
InChIKeyZOKWXDRDOGZXDF-ZQPJOMHKSA-N
XLogP5.42
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6882686
N-[(2-hydroxyphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1079705
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6883523
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
1,3-diphenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]pyrazole-4-carboxamide
CID 6906141
4-hydroxy-N-[[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 2392923
3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6869003
3-methyl-N-[(E)-oxolan-3-ylmethylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 75413611
3-hydroxy-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]naphthalene-2-carboxamide
CID 4553526
2-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]acetamide
CID 6906259
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
3,4-dimethoxy-N-[(E)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 6900645

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide (CID 6902021) is 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)N/N=C/C=C3\N(C)c4ccccc4C3(C)C)cc12.
What is the InChIKey of 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is ZOKWXDRDOGZXDF-ZQPJOMHKSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-17-19-16-22(33-25(19)31(29-17)18-10-6-5-7-11-18)24(32)28-27-15-14-23-26(2,3)20-12-8-9-13-21(20)30(23)4/h5-16H,1-4H3,(H,28,32)/b23-14-,27-15+.
What are the key properties of 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide?
3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 455.59 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 6902021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).