N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C21H18N4O2S — CID 135536429

IUPACN-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(O)c(/C=N/NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1
InChIInChI=1S/C21H18N4O2S/c1-13-8-9-18(26)15(10-13)12-22-23-20(27)19-11-17-14(2)24-25(21(17)28-19)16-6-4-3-5-7-16/h3-12,26H,1-2H3,(H,23,27)/b22-12+
InChIKeyQJZRUSPWYCALPW-WSDLNYQXSA-N
MW390.47 g/mol
LogP4.17
Rot. Bonds4

About N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 135536429) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID135536429
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(O)c(/C=N/NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1
InChIInChI=1S/C21H18N4O2S/c1-13-8-9-18(26)15(10-13)12-22-23-20(27)19-11-17-14(2)24-25(21(17)28-19)16-6-4-3-5-7-16/h3-12,26H,1-2H3,(H,23,27)/b22-12+
InChIKeyQJZRUSPWYCALPW-WSDLNYQXSA-N
XLogP4.17
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 135536429) is N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1ccc(O)c(/C=N/NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QJZRUSPWYCALPW-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-8-9-18(26)15(10-13)12-22-23-20(27)19-11-17-14(2)24-25(21(17)28-19)16-6-4-3-5-7-16/h3-12,26H,1-2H3,(H,23,27)/b22-12+.
What are the key properties of N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 135536429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).