N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide

C21H19FN4O3S — CID 39974995

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nncc3c2[nH]c2ccc(F)cc23)cc1OC
InChIInChI=1S/C21H19FN4O3S/c1-28-17-6-3-12(7-18(17)29-2)9-23-19(27)11-30-21-20-15(10-24-26-21)14-8-13(22)4-5-16(14)25-20/h3-8,10,25H,9,11H2,1-2H3,(H,23,27)
InChIKeyMEYZOXPSTXANGH-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.68
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide (PubChem CID 39974995) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide
PubChem CID39974995
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nncc3c2[nH]c2ccc(F)cc23)cc1OC
InChIInChI=1S/C21H19FN4O3S/c1-28-17-6-3-12(7-18(17)29-2)9-23-19(27)11-30-21-20-15(10-24-26-21)14-8-13(22)4-5-16(14)25-20/h3-8,10,25H,9,11H2,1-2H3,(H,23,27)
InChIKeyMEYZOXPSTXANGH-UHFFFAOYSA-N
XLogP3.68
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39974984
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetamide
CID 27736284
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508
2-(3,4-dimethoxyphenyl)-N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42448358
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133917
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9454278
N-[(3,4-dimethoxyphenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7995467
N-[(3,4-dimethoxyphenyl)methyl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 20933256
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide (CID 39974995) is N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2nncc3c2[nH]c2ccc(F)cc23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide?
The InChIKey is MEYZOXPSTXANGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-28-17-6-3-12(7-18(17)29-2)9-23-19(27)11-30-21-20-15(10-24-26-21)14-8-13(22)4-5-16(14)25-20/h3-8,10,25H,9,11H2,1-2H3,(H,23,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 39974995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).