1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone

C26H24N2O2S — CID 3565096

IUPAC1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(C2C3CCc4ccccc4C3=NN2C(=O)CSc2ccccc2)cc1
InChIInChI=1S/C26H24N2O2S/c1-30-20-14-11-19(12-15-20)26-23-16-13-18-7-5-6-10-22(18)25(23)27-28(26)24(29)17-31-21-8-3-2-4-9-21/h2-12,14-15,23,26H,13,16-17H2,1H3
InChIKeyAFRWOSWUNHFAGE-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.34
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone

1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone (PubChem CID 3565096) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
PubChem CID3565096
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
SMILESCOc1ccc(C2C3CCc4ccccc4C3=NN2C(=O)CSc2ccccc2)cc1
InChIInChI=1S/C26H24N2O2S/c1-30-20-14-11-19(12-15-20)26-23-16-13-18-7-5-6-10-22(18)25(23)27-28(26)24(29)17-31-21-8-3-2-4-9-21/h2-12,14-15,23,26H,13,16-17H2,1H3
InChIKeyAFRWOSWUNHFAGE-UHFFFAOYSA-N
XLogP5.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 11840864
(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid
CID 5472424
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
1-[7-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 2854526
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
ethyl 3-[7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 2833409
ethyl (E)-3-[(3R,3aR)-7-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 6859583
ethyl (E)-3-[(3S,3aR)-8-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]but-2-enoate
CID 7128903
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 45036584

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone (CID 3565096) is 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone is COc1ccc(C2C3CCc4ccccc4C3=NN2C(=O)CSc2ccccc2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone?
The InChIKey is AFRWOSWUNHFAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-30-20-14-11-19(12-15-20)26-23-16-13-18-7-5-6-10-22(18)25(23)27-28(26)24(29)17-31-21-8-3-2-4-9-21/h2-12,14-15,23,26H,13,16-17H2,1H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone?
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone has a molecular weight of 428.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 3565096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).