4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

C23H20FN3S — CID 68994252

IUPAC4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2cc3ccccc3s2)C1
InChIInChI=1S/C23H20FN3S/c1-2-27-13-18(22-12-15-6-3-4-8-21(15)28-22)16-9-10-17(23(24)19(16)14-27)20-7-5-11-25-26-20/h3-12,18H,2,13-14H2,1H3
InChIKeyNBNCDBSNLRNANJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.46
Rot. Bonds3

About 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline

4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 68994252) has the molecular formula C23H20FN3S and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
PubChem CID68994252
Molecular FormulaC23H20FN3S
Molecular Weight389.50 g/mol
Exact Mass389.14
IUPAC Name4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2cc3ccccc3s2)C1
InChIInChI=1S/C23H20FN3S/c1-2-27-13-18(22-12-15-6-3-4-8-21(15)28-22)16-9-10-17(23(24)19(16)14-27)20-7-5-11-25-26-20/h3-12,18H,2,13-14H2,1H3
InChIKeyNBNCDBSNLRNANJ-UHFFFAOYSA-N
XLogP5.46
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
CID 68995320
4-(1-benzothiophen-5-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68997342
4-(1-benzothiophen-6-yl)-8-fluoro-2-methyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68994313
5-(2,4-difluorophenyl)-9-fluoro-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 66963777
4-(1-benzofuran-6-yl)-2-ethyl-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline
CID 68996799
4-(1-benzothiophen-2-yl)-2-methyl-7-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 68999116
4-(1-benzothiophen-7-yl)-2-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline
CID 68995864
4-(1-benzothiophen-2-yl)-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 11602891
5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964384
5-(1-benzothiophen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3-dihydro-2-benzazepine
CID 66963822
5-(1-fluoronaphthalen-2-yl)-2-methyl-8-pyridazin-3-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 66964285
5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66965239

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline (CID 68994252) is 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is CCN1Cc2c(ccc(-c3cccnn3)c2F)C(c2cc3ccccc3s2)C1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NBNCDBSNLRNANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3S/c1-2-27-13-18(22-12-15-6-3-4-8-21(15)28-22)16-9-10-17(23(24)19(16)14-27)20-7-5-11-25-26-20/h3-12,18H,2,13-14H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline?
4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 389.50 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-2-ethyl-8-fluoro-7-pyridazin-3-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 68994252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).