methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

C24H22ClNO5S — CID 131728519

IUPACmethyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(CNCc3ccccc3)cc(Cl)c1O2
InChIInChI=1S/C24H22ClNO5S/c1-15-8-18(24(27)30-2)11-21-22(15)31-23-19(14-32(21,28)29)9-17(10-20(23)25)13-26-12-16-6-4-3-5-7-16/h3-11,26H,12-14H2,1-2H3
InChIKeyOLXZUONNWPZTQB-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.80
Rot. Bonds5

About methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 131728519) has the molecular formula C24H22ClNO5S and a molecular weight of 471.96 g/mol. Its IUPAC name is methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
PubChem CID131728519
Molecular FormulaC24H22ClNO5S
Molecular Weight471.96 g/mol
Exact Mass471.09
IUPAC Namemethyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(CNCc3ccccc3)cc(Cl)c1O2
InChIInChI=1S/C24H22ClNO5S/c1-15-8-18(24(27)30-2)11-21-22(15)31-23-19(14-32(21,28)29)9-17(10-20(23)25)13-26-12-16-6-4-3-5-7-16/h3-11,26H,12-14H2,1-2H3
InChIKeyOLXZUONNWPZTQB-UHFFFAOYSA-N
XLogP4.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate 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

methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728516
methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728449
methyl 10-chloro-8-[(2-chloroacetyl)-(2-chloroethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728447
methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728454
methyl 10-chloro-8-[ethyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728473
sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 23692980
methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate
CID 131728532
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11545260
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The IUPAC name of methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (CID 131728519) is methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.
What is the SMILES notation for methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The canonical SMILES for methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(CNCc3ccccc3)cc(Cl)c1O2.
What is the InChIKey of methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The InChIKey is OLXZUONNWPZTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5S/c1-15-8-18(24(27)30-2)11-21-22(15)31-23-19(14-32(21,28)29)9-17(10-20(23)25)13-26-12-16-6-4-3-5-7-16/h3-11,26H,12-14H2,1-2H3.
What are the key properties of methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 471.96 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is sourced from PubChem (CID 131728519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).