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

C24H20N2O5S — CID 22575476

IUPACmethyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1S2
InChIInChI=1S/C24H20N2O5S/c1-30-17-10-8-16(9-11-17)25-22(27)14-26-19-13-15(24(29)31-2)7-12-21(19)32-20-6-4-3-5-18(20)23(26)28/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyGHETVZDKRAGNSZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.23
Rot. Bonds5

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

methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 22575476) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID22575476
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Namemethyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1S2
InChIInChI=1S/C24H20N2O5S/c1-30-17-10-8-16(9-11-17)25-22(27)14-26-19-13-15(24(29)31-2)7-12-21(19)32-20-6-4-3-5-18(20)23(26)28/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyGHETVZDKRAGNSZ-UHFFFAOYSA-N
XLogP4.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575459
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448
ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799514
2-[(3E)-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50741120
methyl 3-[5-[(E)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126242906
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854140
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
methyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 25337602
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 22575476) is methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1S2.
What is the InChIKey of methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is GHETVZDKRAGNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-17-10-8-16(9-11-17)25-22(27)14-26-19-13-15(24(29)31-2)7-12-21(19)32-20-6-4-3-5-18(20)23(26)28/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.23, 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-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 22575476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).