N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide

C33H37FN6O2S — CID 91536684

IUPACN-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)C(/C=C1\CN(C)CCN1C)=N/c1cc(-c2ccc(F)c(NC(=O)c3cc4ccccc4s3)c2C)nn(C)c1=O
InChIInChI=1S/C33H37FN6O2S/c1-7-20(2)26(17-23-19-38(4)14-15-39(23)5)35-28-18-27(37-40(6)33(28)42)24-12-13-25(34)31(21(24)3)36-32(41)30-16-22-10-8-9-11-29(22)43-30/h8-13,16-18,20H,7,14-15,19H2,1-6H3,(H,36,41)/b23-17+,35-26+
InChIKeyJAMOPCWXORCRRG-PWGVNJKXSA-N
MW600.76 g/mol
LogP6.24
Rot. Bonds7

About N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide

N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 91536684) has the molecular formula C33H37FN6O2S and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID91536684
Molecular FormulaC33H37FN6O2S
Molecular Weight600.76 g/mol
Exact Mass600.27
IUPAC NameN-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)C(/C=C1\CN(C)CCN1C)=N/c1cc(-c2ccc(F)c(NC(=O)c3cc4ccccc4s3)c2C)nn(C)c1=O
InChIInChI=1S/C33H37FN6O2S/c1-7-20(2)26(17-23-19-38(4)14-15-39(23)5)35-28-18-27(37-40(6)33(28)42)24-12-13-25(34)31(21(24)3)36-32(41)30-16-22-10-8-9-11-29(22)43-30/h8-13,16-18,20H,7,14-15,19H2,1-6H3,(H,36,41)/b23-17+,35-26+
InChIKeyJAMOPCWXORCRRG-PWGVNJKXSA-N
XLogP6.24
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide (CID 91536684) is N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide is CCC(C)C(/C=C1\CN(C)CCN1C)=N/c1cc(-c2ccc(F)c(NC(=O)c3cc4ccccc4s3)c2C)nn(C)c1=O.
What is the InChIKey of N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JAMOPCWXORCRRG-PWGVNJKXSA-N. The full InChI is InChI=1S/C33H37FN6O2S/c1-7-20(2)26(17-23-19-38(4)14-15-39(23)5)35-28-18-27(37-40(6)33(28)42)24-12-13-25(34)31(21(24)3)36-32(41)30-16-22-10-8-9-11-29(22)43-30/h8-13,16-18,20H,7,14-15,19H2,1-6H3,(H,36,41)/b23-17+,35-26+.
What are the key properties of N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide?
N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[(1E)-1-(1,4-dimethylpiperazin-2-ylidene)-3-methylpentan-2-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91536684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).