4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide

C22H23N3O2S — CID 46704846

IUPAC4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide
SMILESCOc1ccc2c(c1)CCc1c(-c3ccc(C(=O)NCCSC)cc3)n[nH]c1-2
InChIInChI=1S/C22H23N3O2S/c1-27-17-8-10-18-16(13-17)7-9-19-20(24-25-21(18)19)14-3-5-15(6-4-14)22(26)23-11-12-28-2/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyIJFMEXZREGYVTM-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.94
Rot. Bonds6

About 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide

4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide (PubChem CID 46704846) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide
PubChem CID46704846
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide
SMILESCOc1ccc2c(c1)CCc1c(-c3ccc(C(=O)NCCSC)cc3)n[nH]c1-2
InChIInChI=1S/C22H23N3O2S/c1-27-17-8-10-18-16(13-17)7-9-19-20(24-25-21(18)19)14-3-5-15(6-4-14)22(26)23-11-12-28-2/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyIJFMEXZREGYVTM-UHFFFAOYSA-N
XLogP3.94
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 46091633
4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-[3-(N-methylanilino)propyl]benzamide
CID 46091725
N-[(3,4-difluorophenyl)methyl]-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide
CID 91633968
N-(2,3-dihydro-1H-inden-2-yl)-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)benzamide
CID 46091673
4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 93017301
N-(cyclopropylmethyl)-4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-propylbenzamide
CID 46092028
N-[2-(dimethylamino)ethyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954051
4-(3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)-N-(2-phenoxyethyl)benzamide
CID 46092004
methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate
CID 10020512
2-N,6-N-bis(2-methylsulfanylethyl)naphthalene-2,6-dicarboxamide
CID 58451849
N-(4-acetylphenyl)-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954114
N-[(4-chlorophenyl)methyl]-7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 20954044

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide?
The IUPAC name of 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide (CID 46704846) is 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide.
What is the SMILES notation for 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide?
The canonical SMILES for 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide is COc1ccc2c(c1)CCc1c(-c3ccc(C(=O)NCCSC)cc3)n[nH]c1-2.
What is the InChIKey of 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide?
The InChIKey is IJFMEXZREGYVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-27-17-8-10-18-16(13-17)7-9-19-20(24-25-21(18)19)14-3-5-15(6-4-14)22(26)23-11-12-28-2/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide?
4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide has a molecular weight of 393.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-4,5-dihydro-1H-benzo[g]indazol-3-yl)-N-(2-methylsulfanylethyl)benzamide is sourced from PubChem (CID 46704846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).