methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate

C22H23N3O3S — CID 22551234

IUPACmethyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2
InChIInChI=1S/C22H23N3O3S/c1-14-7-9-15(10-8-14)20-24-18(17-6-4-3-5-12-25(17)20)21(26)23-16-11-13-29-19(16)22(27)28-2/h7-11,13H,3-6,12H2,1-2H3,(H,23,26)
InChIKeyQWYGGGRLZPOGLG-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.69
Rot. Bonds4

About methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 22551234) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID22551234
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namemethyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2
InChIInChI=1S/C22H23N3O3S/c1-14-7-9-15(10-8-14)20-24-18(17-6-4-3-5-12-25(17)20)21(26)23-16-11-13-29-19(16)22(27)28-2/h7-11,13H,3-6,12H2,1-2H3,(H,23,26)
InChIKeyQWYGGGRLZPOGLG-UHFFFAOYSA-N
XLogP4.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate (CID 22551234) is methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1nc(-c2ccc(C)cc2)n2c1CCCCC2.
What is the InChIKey of methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is QWYGGGRLZPOGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-7-9-15(10-8-14)20-24-18(17-6-4-3-5-12-25(17)20)21(26)23-16-11-13-29-19(16)22(27)28-2/h7-11,13H,3-6,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 22551234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).