methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate

C21H23N3O2S — CID 68668747

IUPACmethyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
SMILES[H]/N=C(\SC)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-25-15-8-5-14(6-9-15)20-17-11-7-13-4-10-16(26-2)12-18(13)19(17)23-24(20)21(22)27-3/h4-6,8-10,12,17,20,22H,7,11H2,1-3H3/b22-21-/t17-,20+/m0/s1
InChIKeyWSNBKCDQZMUTAH-KEXAECJHSA-N
MW381.50 g/mol
LogP4.32
Rot. Bonds3

About methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate

methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate (PubChem CID 68668747) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate.

Molecular Properties

Compound Namemethyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
PubChem CID68668747
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Namemethyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
SMILES[H]/N=C(\SC)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-25-15-8-5-14(6-9-15)20-17-11-7-13-4-10-16(26-2)12-18(13)19(17)23-24(20)21(22)27-3/h4-6,8-10,12,17,20,22H,7,11H2,1-3H3/b22-21-/t17-,20+/m0/s1
InChIKeyWSNBKCDQZMUTAH-KEXAECJHSA-N
XLogP4.32
TPSA57.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,3aS)-8-methyl-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 89253762
methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 3766350
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037
1-[(3R,3aR)-8-methoxy-3-pyridin-4-yl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 24752934
acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 143496751
[4-[(3R,3aS)-2-acetyl-8-acetyloxy-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl]phenyl] acetate
CID 24753841
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
[(2S)-1-[(3S,3aR)-3-(4-methoxyphenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-1-oxopropan-2-yl] acetate
CID 71078826
1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
1-[(3R,3aS)-3-(3-fluorophenyl)-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]propan-1-one
CID 7453487

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The IUPAC name of methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate (CID 68668747) is methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate.
What is the SMILES notation for methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The canonical SMILES for methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate is [H]/N=C(\SC)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
The InChIKey is WSNBKCDQZMUTAH-KEXAECJHSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-25-15-8-5-14(6-9-15)20-17-11-7-13-4-10-16(26-2)12-18(13)19(17)23-24(20)21(22)27-3/h4-6,8-10,12,17,20,22H,7,11H2,1-3H3/b22-21-/t17-,20+/m0/s1.
What are the key properties of methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate?
methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate has a molecular weight of 381.50 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR)-8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate is sourced from PubChem (CID 68668747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).