N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H22N4OS — CID 1028407

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C21H22N4OS/c1-14-18(15(2)25(24-14)16-8-4-3-5-9-16)12-22-23-21(26)19-13-27-20-11-7-6-10-17(19)20/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,23,26)
InChIKeyFVYHTGWEEOVCGN-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.19
Rot. Bonds4

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1028407) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1028407
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1csc2c1CCCC2
InChIInChI=1S/C21H22N4OS/c1-14-18(15(2)25(24-14)16-8-4-3-5-9-16)12-22-23-21(26)19-13-27-20-11-7-6-10-17(19)20/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,23,26)
InChIKeyFVYHTGWEEOVCGN-UHFFFAOYSA-N
XLogP4.19
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(3-methyl-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 92846815
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
N-[(Z)-(4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5410842
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6874741
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135685200
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 6200239
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553512
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135521422
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 6874751
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998225
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504163

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1028407) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FVYHTGWEEOVCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-18(15(2)25(24-14)16-8-4-3-5-9-16)12-22-23-21(26)19-13-27-20-11-7-6-10-17(19)20/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,23,26).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1028407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).