N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide

C34H33FN6O3S — CID 90888223

IUPACN-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCCC1C=C(N2CCNCC2=O)C=C/C(=N/c2cc(-c3ccc(C)c(NC(=O)c4cc5ccccc5s4)c3F)nn(C)c2=O)C1
InChIInChI=1S/C34H33FN6O3S/c1-4-21-15-23(10-11-24(16-21)41-14-13-36-19-30(41)42)37-27-18-26(39-40(3)34(27)44)25-12-9-20(2)32(31(25)35)38-33(43)29-17-22-7-5-6-8-28(22)45-29/h5-12,16-18,21,36H,4,13-15,19H2,1-3H3,(H,38,43)/b37-23-
InChIKeyILSBOYQZSAVBQE-RHKOWXKBSA-N
MW624.74 g/mol
LogP5.74
Rot. Bonds6

About N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide

N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 90888223) has the molecular formula C34H33FN6O3S and a molecular weight of 624.74 g/mol. Its IUPAC name is N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID90888223
Molecular FormulaC34H33FN6O3S
Molecular Weight624.74 g/mol
Exact Mass624.23
IUPAC NameN-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCCC1C=C(N2CCNCC2=O)C=C/C(=N/c2cc(-c3ccc(C)c(NC(=O)c4cc5ccccc5s4)c3F)nn(C)c2=O)C1
InChIInChI=1S/C34H33FN6O3S/c1-4-21-15-23(10-11-24(16-21)41-14-13-36-19-30(41)42)37-27-18-26(39-40(3)34(27)44)25-12-9-20(2)32(31(25)35)38-33(43)29-17-22-7-5-6-8-28(22)45-29/h5-12,16-18,21,36H,4,13-15,19H2,1-3H3,(H,38,43)/b37-23-
InChIKeyILSBOYQZSAVBQE-RHKOWXKBSA-N
XLogP5.74
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16016983
N-(3-fluorophenyl)-4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 16017134
N-[4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 49782841
2-{2-[4-(2,3-Dimethylphenyl)piperazino]-2-oxoethyl}-4-methyl[1]benzothieno[2,3-D]pyridazin-1(2H)-one
CID 16016920
4-Methyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 16016926
N~1~-(3-fluorophenyl)-2-[4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl]propanamide
CID 16016987
2-{2-[4-(2,5-Dimethylphenyl)piperazino]-2-oxoethyl}-4-methyl[1]benzothieno[2,3-D]pyridazin-1(2H)-one
CID 16016922
N-(2,6-dimethylphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 16016944
N-(3-ethylphenyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)acetamide
CID 16016952
2-{2-[4-(2,5-Dimethylphenyl)piperazino]-1-methyl-2-oxoethyl}-4-methyl[1]benzothieno[2,3-D]pyridazin-1(2H)-one
CID 16016977
N-(4-isopropylphenyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
CID 16017010
4-Methyl-2-{1-[(4-phenylpiperazino)carbonyl]propyl}[1]benzothieno[2,3-D]pyridazin-1(2H)-one
CID 16017043

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide (CID 90888223) is N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide is CCC1C=C(N2CCNCC2=O)C=C/C(=N/c2cc(-c3ccc(C)c(NC(=O)c4cc5ccccc5s4)c3F)nn(C)c2=O)C1.
What is the InChIKey of N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ILSBOYQZSAVBQE-RHKOWXKBSA-N. The full InChI is InChI=1S/C34H33FN6O3S/c1-4-21-15-23(10-11-24(16-21)41-14-13-36-19-30(41)42)37-27-18-26(39-40(3)34(27)44)25-12-9-20(2)32(31(25)35)38-33(43)29-17-22-7-5-6-8-28(22)45-29/h5-12,16-18,21,36H,4,13-15,19H2,1-3H3,(H,38,43)/b37-23-.
What are the key properties of N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide?
N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 624.74 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[6-ethyl-4-(2-oxopiperazin-1-yl)cyclohepta-2,4-dien-1-ylidene]amino]-1-methyl-6-oxopyridazin-3-yl]-2-fluoro-6-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90888223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).