7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C108H141N11O17S5 — CID 165035379

IUPAC7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOC(=O)CCCCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(N)=O
InChIInChI=1S/2C24H32N2O4S.C22H29N3O3S.2C19H24N2O3S/c1-4-30-22(27)16-7-5-6-10-17-25-23-19-13-8-9-15-21(19)31(28,29)26(3)24-18(2)12-11-14-20(23)24;1-4-30-23(27)13-7-5-6-10-16-25-24-19-11-8-9-12-21(19)26(3)31(28,29)22-17-18(2)14-15-20(22)24;1-16-12-13-18-20(15-16)29(27,28)25(2)19-10-7-6-9-17(19)22(18)24-14-8-4-3-5-11-21(23)26;1-14-8-6-10-16-18(20-12-7-13-24-3)15-9-4-5-11-17(15)25(22,23)21(2)19(14)16;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h8-9,11-15,23,25H,4-7,10,16-17H2,1-3H3;8-9,11-12,14-15,17,24-25H,4-7,10,13,16H2,1-3H3;6-7,9-10,12-13,15,22,24H,3-5,8,11,14H2,1-2H3,(H2,23,26);4-6,8-11,18,20H,7,12-13H2,1-3H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyNHMSDRHSFODJMC-UHFFFAOYSA-N
MW2025.71 g/mol
LogP17.60
Rot. Bonds36

About 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 165035379) has the molecular formula C108H141N11O17S5 and a molecular weight of 2025.71 g/mol. Its IUPAC name is 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID165035379
Molecular FormulaC108H141N11O17S5
Molecular Weight2025.71 g/mol
Exact Mass2023.91
IUPAC Name7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOC(=O)CCCCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(N)=O
InChIInChI=1S/2C24H32N2O4S.C22H29N3O3S.2C19H24N2O3S/c1-4-30-22(27)16-7-5-6-10-17-25-23-19-13-8-9-15-21(19)31(28,29)26(3)24-18(2)12-11-14-20(23)24;1-4-30-23(27)13-7-5-6-10-16-25-24-19-11-8-9-12-21(19)26(3)31(28,29)22-17-18(2)14-15-20(22)24;1-16-12-13-18-20(15-16)29(27,28)25(2)19-10-7-6-9-17(19)22(18)24-14-8-4-3-5-11-21(23)26;1-14-8-6-10-16-18(20-12-7-13-24-3)15-9-4-5-11-17(15)25(22,23)21(2)19(14)16;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h8-9,11-15,23,25H,4-7,10,16-17H2,1-3H3;8-9,11-12,14-15,17,24-25H,4-7,10,13,16H2,1-3H3;6-7,9-10,12-13,15,22,24H,3-5,8,11,14H2,1-2H3,(H2,23,26);4-6,8-11,18,20H,7,12-13H2,1-3H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyNHMSDRHSFODJMC-UHFFFAOYSA-N
XLogP17.60
TPSA361.20 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002025.71
LogP ≤ 517.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

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Launch Full Analysis

Related Compounds

ethane;ethyl 12-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]dodecanoate
CID 142431661
bis(3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine);ethyl 9-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]nonanoate
CID 161482490
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
ethyl 7-[(3-bromo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 126713013
ethyl 7-[(3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 126712993
ethyl 7-[(6-methyl-5,5-dioxo-3-phenyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 130287089
carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
CID 157324584
carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165015537
ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
CID 147900927
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]-N-(2-hydroxyethyl)heptanamide;3,6-dimethyl-N-(3-methylsulfanylpropyl)-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(5-methoxypentyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159054438
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-methylamino]heptan-2-one;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-N,3,6-trimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N,3,6-trimethyl-5,5-dioxo-N-pentyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 157485126
6,7-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287279

Frequently Asked Questions

What is the IUPAC name of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 165035379) is 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.CCOC(=O)CCCCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21.COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)ccc21.COCCCNC1c2ccccc2S(=O)(=O)N(C)c2c(C)cccc21.Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCCCCC(N)=O.
What is the InChIKey of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is NHMSDRHSFODJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H32N2O4S.C22H29N3O3S.2C19H24N2O3S/c1-4-30-22(27)16-7-5-6-10-17-25-23-19-13-8-9-15-21(19)31(28,29)26(3)24-18(2)12-11-14-20(23)24;1-4-30-23(27)13-7-5-6-10-16-25-24-19-11-8-9-12-21(19)26(3)31(28,29)22-17-18(2)14-15-20(22)24;1-16-12-13-18-20(15-16)29(27,28)25(2)19-10-7-6-9-17(19)22(18)24-14-8-4-3-5-11-21(23)26;1-14-8-6-10-16-18(20-12-7-13-24-3)15-9-4-5-11-17(15)25(22,23)21(2)19(14)16;1-14-9-10-16-18(13-14)25(22,23)21(2)17-8-5-4-7-15(17)19(16)20-11-6-12-24-3/h8-9,11-15,23,25H,4-7,10,16-17H2,1-3H3;8-9,11-12,14-15,17,24-25H,4-7,10,13,16H2,1-3H3;6-7,9-10,12-13,15,22,24H,3-5,8,11,14H2,1-2H3,(H2,23,26);4-6,8-11,18,20H,7,12-13H2,1-3H3;4-5,7-10,13,19-20H,6,11-12H2,1-3H3.
What are the key properties of 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 2025.71 g/mol, XLogP of 17.60, 36 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanamide;ethyl 7-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;ethyl 7-[(6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-6,7-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 165035379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).