lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate

C66H63LiN4O20S4 — CID 160532648

IUPAClithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate
SMILESC.C.CC(=O)O.COC(=O)c1ccc2c(c1C)NC(=O)c1ccccc1S2.COC(=O)c1ccc2c(c1C)NC(=O)c1ccccc1S2(=O)=O.Cc1c(C(=O)O)ccc2c1NC(=O)c1ccccc1S2.Cc1c(C(=O)O)ccc2c1NC(=O)c1ccccc1S2(=O)=O.O.[Li+].[OH-]
InChIInChI=1S/C16H13NO5S.C16H13NO3S.C15H11NO5S.C15H11NO3S.C2H4O2.2CH4.Li.2H2O/c1-9-10(16(19)22-2)7-8-13-14(9)17-15(18)11-5-3-4-6-12(11)23(13,20)21;1-9-10(16(19)20-2)7-8-13-14(9)17-15(18)11-5-3-4-6-12(11)21-13;1-8-9(15(18)19)6-7-12-13(8)16-14(17)10-4-2-3-5-11(10)22(12,20)21;1-8-9(15(18)19)6-7-12-13(8)16-14(17)10-4-2-3-5-11(10)20-12;1-2(3)4;;;;;/h3-8H,1-2H3,(H,17,18);3-8H,1-2H3,(H,17,18);2-7H,1H3,(H,16,17)(H,18,19);2-7H,1H3,(H,16,17)(H,18,19);1H3,(H,3,4);2*1H4;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyGTUWILBVDNMQNB-UHFFFAOYSA-M
MW1367.45 g/mol
LogP8.55
Rot. Bonds4

About lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate

lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate (PubChem CID 160532648) has the molecular formula C66H63LiN4O20S4 and a molecular weight of 1367.45 g/mol. Its IUPAC name is lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate
PubChem CID160532648
Molecular FormulaC66H63LiN4O20S4
Molecular Weight1367.45 g/mol
Exact Mass1366.31
IUPAC Namelithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate
SMILESC.C.CC(=O)O.COC(=O)c1ccc2c(c1C)NC(=O)c1ccccc1S2.COC(=O)c1ccc2c(c1C)NC(=O)c1ccccc1S2(=O)=O.Cc1c(C(=O)O)ccc2c1NC(=O)c1ccccc1S2.Cc1c(C(=O)O)ccc2c1NC(=O)c1ccccc1S2(=O)=O.O.[Li+].[OH-]
InChIInChI=1S/C16H13NO5S.C16H13NO3S.C15H11NO5S.C15H11NO3S.C2H4O2.2CH4.Li.2H2O/c1-9-10(16(19)22-2)7-8-13-14(9)17-15(18)11-5-3-4-6-12(11)23(13,20)21;1-9-10(16(19)20-2)7-8-13-14(9)17-15(18)11-5-3-4-6-12(11)21-13;1-8-9(15(18)19)6-7-12-13(8)16-14(17)10-4-2-3-5-11(10)22(12,20)21;1-8-9(15(18)19)6-7-12-13(8)16-14(17)10-4-2-3-5-11(10)20-12;1-2(3)4;;;;;/h3-8H,1-2H3,(H,17,18);3-8H,1-2H3,(H,17,18);2-7H,1H3,(H,16,17)(H,18,19);2-7H,1H3,(H,16,17)(H,18,19);1H3,(H,3,4);2*1H4;;2*1H2/q;;;;;;;+1;;/p-1
InChIKeyGTUWILBVDNMQNB-UHFFFAOYSA-M
XLogP8.55
TPSA410.68 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.45
LogP ≤ 58.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate (CID 160532648) is lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate is C.C.CC(=O)O.COC(=O)c1ccc2c(c1C)NC(=O)c1ccccc1S2.COC(=O)c1ccc2c(c1C)NC(=O)c1ccccc1S2(=O)=O.Cc1c(C(=O)O)ccc2c1NC(=O)c1ccccc1S2.Cc1c(C(=O)O)ccc2c1NC(=O)c1ccccc1S2(=O)=O.O.[Li+].[OH-].
What is the InChIKey of lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate?
The InChIKey is GTUWILBVDNMQNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO5S.C16H13NO3S.C15H11NO5S.C15H11NO3S.C2H4O2.2CH4.Li.2H2O/c1-9-10(16(19)22-2)7-8-13-14(9)17-15(18)11-5-3-4-6-12(11)23(13,20)21;1-9-10(16(19)20-2)7-8-13-14(9)17-15(18)11-5-3-4-6-12(11)21-13;1-8-9(15(18)19)6-7-12-13(8)16-14(17)10-4-2-3-5-11(10)22(12,20)21;1-8-9(15(18)19)6-7-12-13(8)16-14(17)10-4-2-3-5-11(10)20-12;1-2(3)4;;;;;/h3-8H,1-2H3,(H,17,18);3-8H,1-2H3,(H,17,18);2-7H,1H3,(H,16,17)(H,18,19);2-7H,1H3,(H,16,17)(H,18,19);1H3,(H,3,4);2*1H4;;2*1H2/q;;;;;;;+1;;/p-1.
What are the key properties of lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate?
lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 1367.45 g/mol, XLogP of 8.55, 4 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;acetic acid;methane;methyl 4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;methyl 4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate;4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;4-methyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 160532648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).