2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

C20H17FN4OS — CID 39974984

IUPAC2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1ccccc1
InChIInChI=1S/C20H17FN4OS/c1-12(13-5-3-2-4-6-13)23-18(26)11-27-20-19-16(10-22-25-20)15-9-14(21)7-8-17(15)24-19/h2-10,12,24H,11H2,1H3,(H,23,26)/t12-/m0/s1
InChIKeyMQIXFWGKPCWDRH-LBPRGKRZSA-N
MW380.45 g/mol
LogP4.22
Rot. Bonds5

About 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 39974984) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID39974984
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1ccccc1
InChIInChI=1S/C20H17FN4OS/c1-12(13-5-3-2-4-6-13)23-18(26)11-27-20-19-16(10-22-25-20)15-9-14(21)7-8-17(15)24-19/h2-10,12,24H,11H2,1H3,(H,23,26)/t12-/m0/s1
InChIKeyMQIXFWGKPCWDRH-LBPRGKRZSA-N
XLogP4.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]acetamide
CID 39974995
N-[(1S)-1-phenylethyl]-2-phthalazin-1-ylsulfanylacetamide
CID 42427689
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
2-(2-amino-4-fluorophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 43304215
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-(6-fluoro-1H-indol-3-yl)-N-(1-phenylethyl)acetamide
CID 113209373
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(1-phenylethyl)acetamide
CID 113195349
N-[(4-fluorophenyl)methyl]-N'-(1-phenylethyl)butanediamide
CID 3943943

Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 39974984) is 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CSc1nncc2c1[nH]c1ccc(F)cc12)c1ccccc1.
What is the InChIKey of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is MQIXFWGKPCWDRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-12(13-5-3-2-4-6-13)23-18(26)11-27-20-19-16(10-22-25-20)15-9-14(21)7-8-17(15)24-19/h2-10,12,24H,11H2,1H3,(H,23,26)/t12-/m0/s1.
What are the key properties of 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-5H-pyridazino[4,5-b]indol-4-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 39974984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).