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

C21H24ClNO5S — CID 131728516

IUPACmethyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCCN(CC)Cc1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)OC)cc(C)c1O2
InChIInChI=1S/C21H24ClNO5S/c1-5-23(6-2)11-14-8-16-12-29(25,26)18-10-15(21(24)27-4)7-13(3)19(18)28-20(16)17(22)9-14/h7-10H,5-6,11-12H2,1-4H3
InChIKeyMLRWUTDBDYFYHX-UHFFFAOYSA-N
MW437.95 g/mol
LogP4.36
Rot. Bonds5

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

methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 131728516) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
PubChem CID131728516
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Namemethyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCCN(CC)Cc1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)OC)cc(C)c1O2
InChIInChI=1S/C21H24ClNO5S/c1-5-23(6-2)11-14-8-16-12-29(25,26)18-10-15(21(24)27-4)7-13(3)19(18)28-20(16)17(22)9-14/h7-10H,5-6,11-12H2,1-4H3
InChIKeyMLRWUTDBDYFYHX-UHFFFAOYSA-N
XLogP4.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728519
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-8-[ethyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728473
methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728454
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
sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 23692980
10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11589890
methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate
CID 131728532
8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11545260
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 170045127

Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The IUPAC name of methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (CID 131728516) is methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.
What is the SMILES notation for methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The canonical SMILES for methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is CCN(CC)Cc1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)OC)cc(C)c1O2.
What is the InChIKey of methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The InChIKey is MLRWUTDBDYFYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c1-5-23(6-2)11-14-8-16-12-29(25,26)18-10-15(21(24)27-4)7-13(3)19(18)28-20(16)17(22)9-14/h7-10H,5-6,11-12H2,1-4H3.
What are the key properties of methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 437.95 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is sourced from PubChem (CID 131728516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).