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

C21H20ClN3O3S — CID 20912064

IUPACmethyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
InChIInChI=1S/C21H20ClN3O3S/c1-28-21(27)18-15(10-12-29-18)23-20(26)17-16-5-3-2-4-11-25(16)19(24-17)13-6-8-14(22)9-7-13/h6-10,12H,2-5,11H2,1H3,(H,23,26)
InChIKeyFVYUPCNUORYIHS-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.03
Rot. Bonds4

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

methyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 20912064) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is methyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID20912064
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Namemethyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
InChIInChI=1S/C21H20ClN3O3S/c1-28-21(27)18-15(10-12-29-18)23-20(26)17-16-5-3-2-4-11-25(16)19(24-17)13-6-8-14(22)9-7-13/h6-10,12H,2-5,11H2,1H3,(H,23,26)
InChIKeyFVYUPCNUORYIHS-UHFFFAOYSA-N
XLogP5.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-chlorophenyl)-N-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912086
3-(4-chlorophenyl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 46276305
3-(4-chlorophenyl)-N-(2,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912009
3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912007
N-(2-methoxyphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551110
N-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551146
3-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551206
3-(4-chlorophenyl)-N-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912076
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912005
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551185
3-(4-methylphenyl)-N-pyridin-2-yl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 45106502
3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912041

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-chlorophenyl)-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-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate (CID 20912064) is methyl 3-[[3-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2.
What is the InChIKey of methyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is FVYUPCNUORYIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-28-21(27)18-15(10-12-29-18)23-20(26)17-16-5-3-2-4-11-25(16)19(24-17)13-6-8-14(22)9-7-13/h6-10,12H,2-5,11H2,1H3,(H,23,26).
What are the key properties of methyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[3-(4-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 429.93 g/mol, XLogP of 5.03, 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-chlorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 20912064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).