methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

C25H22N2O6S — CID 46285446

IUPACmethyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(C)cc1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C25H22N2O6S/c1-16-7-9-17(10-8-16)14-26-23(28)15-27-20-13-18(25(30)33-2)11-12-22(20)34(31,32)21-6-4-3-5-19(21)24(27)29/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyDZNDKEFBIPLBGE-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.89
Rot. Bonds5

About methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 46285446) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID46285446
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Namemethyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(C)cc1)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C25H22N2O6S/c1-16-7-9-17(10-8-16)14-26-23(28)15-27-20-13-18(25(30)33-2)11-12-22(20)34(31,32)21-6-4-3-5-19(21)24(27)29/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyDZNDKEFBIPLBGE-UHFFFAOYSA-N
XLogP2.89
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 46285446) is methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(C)cc1)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is DZNDKEFBIPLBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-16-7-9-17(10-8-16)14-26-23(28)15-27-20-13-18(25(30)33-2)11-12-22(20)34(31,32)21-6-4-3-5-19(21)24(27)29/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 46285446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).