methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate

C26H29N3O3S — CID 1399555

IUPACmethyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29N3O3S/c1-5-27-25(33)29-20-9-7-6-8-18(20)28-19-14-26(2,3)15-21(30)22(19)23(29)16-10-12-17(13-11-16)24(31)32-4/h6-13,23,28H,5,14-15H2,1-4H3,(H,27,33)/t23-/m1/s1
InChIKeyKQKQWAMHRGXWTD-HSZRJFAPSA-N
MW463.60 g/mol
LogP4.98
Rot. Bonds3

About methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 1399555) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID1399555
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Namemethyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29N3O3S/c1-5-27-25(33)29-20-9-7-6-8-18(20)28-19-14-26(2,3)15-21(30)22(19)23(29)16-10-12-17(13-11-16)24(31)32-4/h6-13,23,28H,5,14-15H2,1-4H3,(H,27,33)/t23-/m1/s1
InChIKeyKQKQWAMHRGXWTD-HSZRJFAPSA-N
XLogP4.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1415940
6-(4-chlorophenyl)-N-(2-methoxyethyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carbothioamide
CID 5036975
(6R)-6-(4-methoxyphenyl)-9,9-dimethyl-7-oxo-N-propyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733202
(6R)-9,9-dimethyl-7-oxo-6-phenyl-N-propyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92733196
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
(6R)-N-(2-methoxyethyl)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719644
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 19056912
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 1399555) is methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is CCNC(=S)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is KQKQWAMHRGXWTD-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-5-27-25(33)29-20-9-7-6-8-18(20)28-19-14-26(2,3)15-21(30)22(19)23(29)16-10-12-17(13-11-16)24(31)32-4/h6-13,23,28H,5,14-15H2,1-4H3,(H,27,33)/t23-/m1/s1.
What are the key properties of methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 463.60 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 1399555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).