ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate

C54H45N5O9S3 — CID 145482856

IUPACethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=Nc3cc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)ccc3Sc3ccccc32)cc1.CCOC(=O)c1ccc(C2=Nc3cc(C(=O)NOC)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C30H25N3O5S2.C24H20N2O4S/c1-2-38-30(35)21-11-9-20(10-12-21)28-24-5-3-4-6-26(24)39-27-16-13-22(17-25(27)33-28)29(34)32-18-19-7-14-23(15-8-19)40(31,36)37;1-3-30-24(28)16-10-8-15(9-11-16)22-18-6-4-5-7-20(18)31-21-13-12-17(14-19(21)25-22)23(27)26-29-2/h3-17H,2,18H2,1H3,(H,32,34)(H2,31,36,37);4-14H,3H2,1-2H3,(H,26,27)
InChIKeyULJQITUCALKROA-UHFFFAOYSA-N
MW1004.18 g/mol
LogP9.86
Rot. Bonds12

About ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate

ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate (PubChem CID 145482856) has the molecular formula C54H45N5O9S3 and a molecular weight of 1004.18 g/mol. Its IUPAC name is ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
PubChem CID145482856
Molecular FormulaC54H45N5O9S3
Molecular Weight1004.18 g/mol
Exact Mass1003.24
IUPAC Nameethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
SMILESCCOC(=O)c1ccc(C2=Nc3cc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)ccc3Sc3ccccc32)cc1.CCOC(=O)c1ccc(C2=Nc3cc(C(=O)NOC)ccc3Sc3ccccc32)cc1
InChIInChI=1S/C30H25N3O5S2.C24H20N2O4S/c1-2-38-30(35)21-11-9-20(10-12-21)28-24-5-3-4-6-26(24)39-27-16-13-22(17-25(27)33-28)29(34)32-18-19-7-14-23(15-8-19)40(31,36)37;1-3-30-24(28)16-10-8-15(9-11-16)22-18-6-4-5-7-20(18)31-21-13-12-17(14-19(21)25-22)23(27)26-29-2/h3-17H,2,18H2,1H3,(H,32,34)(H2,31,36,37);4-14H,3H2,1-2H3,(H,26,27)
InChIKeyULJQITUCALKROA-UHFFFAOYSA-N
XLogP9.86
TPSA204.91 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.18
LogP ≤ 59.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817599
N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159021963
ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate
CID 58388790
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642265
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-benzyl-8-methyl-6-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20851269
N'-benzyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 160721810
N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434655
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate?
The IUPAC name of ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate (CID 145482856) is ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate is CCOC(=O)c1ccc(C2=Nc3cc(C(=O)NCc4ccc(S(N)(=O)=O)cc4)ccc3Sc3ccccc32)cc1.CCOC(=O)c1ccc(C2=Nc3cc(C(=O)NOC)ccc3Sc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate?
The InChIKey is ULJQITUCALKROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S2.C24H20N2O4S/c1-2-38-30(35)21-11-9-20(10-12-21)28-24-5-3-4-6-26(24)39-27-16-13-22(17-25(27)33-28)29(34)32-18-19-7-14-23(15-8-19)40(31,36)37;1-3-30-24(28)16-10-8-15(9-11-16)22-18-6-4-5-7-20(18)31-21-13-12-17(14-19(21)25-22)23(27)26-29-2/h3-17H,2,18H2,1H3,(H,32,34)(H2,31,36,37);4-14H,3H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate?
ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate has a molecular weight of 1004.18 g/mol, XLogP of 9.86, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate is sourced from PubChem (CID 145482856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).