methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C24H21NO3S — CID 4590448

IUPACmethyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2
InChIInChI=1S/C24H21NO3S/c1-15-8-9-16(2)18(12-15)14-25-20-13-17(24(27)28-3)10-11-22(20)29-21-7-5-4-6-19(21)23(25)26/h4-13H,14H2,1-3H3
InChIKeyWSARJTUQGSXTBA-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.40
Rot. Bonds3

About methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 4590448) has the molecular formula C24H21NO3S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID4590448
Molecular FormulaC24H21NO3S
Molecular Weight403.50 g/mol
Exact Mass403.12
IUPAC Namemethyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2
InChIInChI=1S/C24H21NO3S/c1-15-8-9-16(2)18(12-15)14-25-20-13-17(24(27)28-3)10-11-22(20)29-21-7-5-4-6-19(21)23(25)26/h4-13H,14H2,1-3H3
InChIKeyWSARJTUQGSXTBA-UHFFFAOYSA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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Related Compounds

5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3676381
5-[(2,5-dimethylphenyl)methyl]-6-oxo-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3667243
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4640829
methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575459
5-[(2,5-dimethylphenyl)methyl]-N-(3-methoxypropyl)-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861223
5-ethyl-3-methylbenzo[b][1,4]benzothiazepin-6-one
CID 121432213
diethyl-[2-[[5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl]amino]ethyl]azanium
CID 4062526
5-ethyl-N-[2-(4-methylphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661802
5-[(2-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3558270

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 4590448) is methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2.
What is the InChIKey of methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is WSARJTUQGSXTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S/c1-15-8-9-16(2)18(12-15)14-25-20-13-17(24(27)28-3)10-11-22(20)29-21-7-5-4-6-19(21)23(25)26/h4-13H,14H2,1-3H3.
What are the key properties of methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 4590448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).