methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate

C16H14ClNO4S — CID 131728532

IUPACmethyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cccc(Cl)c1N2
InChIInChI=1S/C16H14ClNO4S/c1-9-6-11(16(19)22-2)7-13-14(9)18-15-10(8-23(13,20)21)4-3-5-12(15)17/h3-7,18H,8H2,1-2H3
InChIKeyLKXWUUXRYZWZLO-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.47
Rot. Bonds1

About methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate

methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate (PubChem CID 131728532) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate
PubChem CID131728532
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Namemethyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cccc(Cl)c1N2
InChIInChI=1S/C16H14ClNO4S/c1-9-6-11(16(19)22-2)7-13-14(9)18-15-10(8-23(13,20)21)4-3-5-12(15)17/h3-7,18H,8H2,1-2H3
InChIKeyLKXWUUXRYZWZLO-UHFFFAOYSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-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-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728516
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 8-chloronaphthalene-2-carboxylate
CID 90487849
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 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-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728454
2-(2-chloro-5-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53228431
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
CID 70265363
CID 70265363
CID 159558349
CID 159558349
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016

Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate (CID 131728532) is methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate is COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cccc(Cl)c1N2.
What is the InChIKey of methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate?
The InChIKey is LKXWUUXRYZWZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-9-6-11(16(19)22-2)7-13-14(9)18-15-10(8-23(13,20)21)4-3-5-12(15)17/h3-7,18H,8H2,1-2H3.
What are the key properties of methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate?
methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate has a molecular weight of 351.81 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate is sourced from PubChem (CID 131728532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).