6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C134H100Cl4F12N14O7S7 — CID 157348583

IUPAC6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1.Cc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1.O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2.O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.O=C(NCCF)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.O=C(NCCF)c1ccc2c(c1)N=C(c1ccsc1)c1ccccc1S2
InChIInChI=1S/C24H17Cl2F3N2OS.C24H17ClF4N2OS.C22H15ClF2N2OS.C22H18FN3O2S.C22H18FN3OS.C20H15FN2OS2/c25-17-8-6-14(12-18(17)26)22-16-4-1-2-5-20(16)33-21-9-7-15(13-19(21)31-22)23(32)30-11-3-10-24(27,28)29;25-15-7-8-16(18(26)13-15)22-17-4-1-2-5-20(17)33-21-9-6-14(12-19(21)31-22)23(32)30-11-3-10-24(27,28)29;23-14-6-7-15(17(25)12-14)21-16-3-1-2-4-19(16)29-20-8-5-13(11-18(20)27-21)22(28)26-10-9-24;1-28-20-8-4-6-16(25-20)21-15-5-2-3-7-18(15)29-19-10-9-14(13-17(19)26-21)22(27)24-12-11-23;1-14-5-4-7-17(25-14)21-16-6-2-3-8-19(16)28-20-10-9-15(13-18(20)26-21)22(27)24-12-11-23;21-8-9-22-20(24)13-5-6-18-16(11-13)23-19(14-7-10-25-12-14)15-3-1-2-4-17(15)26-18/h2*1-2,4-9,12-13H,3,10-11H2,(H,30,32);1-8,11-12H,9-10H2,(H,26,28);2-10,13H,11-12H2,1H3,(H,24,27);2-10,13H,11-12H2,1H3,(H,24,27);1-7,10-12H,8-9H2,(H,22,24)
InChIKeyBHGMYTNZTFPZLS-UHFFFAOYSA-N
MW2612.62 g/mol
LogP34.92
Rot. Bonds27

About 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 157348583) has the molecular formula C134H100Cl4F12N14O7S7 and a molecular weight of 2612.62 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID157348583
Molecular FormulaC134H100Cl4F12N14O7S7
Molecular Weight2612.62 g/mol
Exact Mass2608.45
IUPAC Name6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1.Cc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1.O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2.O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.O=C(NCCF)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.O=C(NCCF)c1ccc2c(c1)N=C(c1ccsc1)c1ccccc1S2
InChIInChI=1S/C24H17Cl2F3N2OS.C24H17ClF4N2OS.C22H15ClF2N2OS.C22H18FN3O2S.C22H18FN3OS.C20H15FN2OS2/c25-17-8-6-14(12-18(17)26)22-16-4-1-2-5-20(16)33-21-9-7-15(13-19(21)31-22)23(32)30-11-3-10-24(27,28)29;25-15-7-8-16(18(26)13-15)22-17-4-1-2-5-20(17)33-21-9-6-14(12-19(21)31-22)23(32)30-11-3-10-24(27,28)29;23-14-6-7-15(17(25)12-14)21-16-3-1-2-4-19(16)29-20-8-5-13(11-18(20)27-21)22(28)26-10-9-24;1-28-20-8-4-6-16(25-20)21-15-5-2-3-7-18(15)29-19-10-9-14(13-17(19)26-21)22(27)24-12-11-23;1-14-5-4-7-17(25-14)21-16-6-2-3-8-19(16)28-20-10-9-15(13-18(20)26-21)22(27)24-12-11-23;21-8-9-22-20(24)13-5-6-18-16(11-13)23-19(14-7-10-25-12-14)15-3-1-2-4-17(15)26-18/h2*1-2,4-9,12-13H,3,10-11H2,(H,30,32);1-8,11-12H,9-10H2,(H,26,28);2-10,13H,11-12H2,1H3,(H,24,27);2-10,13H,11-12H2,1H3,(H,24,27);1-7,10-12H,8-9H2,(H,22,24)
InChIKeyBHGMYTNZTFPZLS-UHFFFAOYSA-N
XLogP34.92
TPSA283.77 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms178
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002612.62
LogP ≤ 534.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 157348583) is 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is COc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1.Cc1cccc(C2=Nc3cc(C(=O)NCCF)ccc3Sc3ccccc32)n1.O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)c(Cl)c1)c1ccccc1S2.O=C(NCCCC(F)(F)F)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.O=C(NCCF)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.O=C(NCCF)c1ccc2c(c1)N=C(c1ccsc1)c1ccccc1S2.
What is the InChIKey of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BHGMYTNZTFPZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2OS.C24H17ClF4N2OS.C22H15ClF2N2OS.C22H18FN3O2S.C22H18FN3OS.C20H15FN2OS2/c25-17-8-6-14(12-18(17)26)22-16-4-1-2-5-20(16)33-21-9-7-15(13-19(21)31-22)23(32)30-11-3-10-24(27,28)29;25-15-7-8-16(18(26)13-15)22-17-4-1-2-5-20(17)33-21-9-6-14(12-19(21)31-22)23(32)30-11-3-10-24(27,28)29;23-14-6-7-15(17(25)12-14)21-16-3-1-2-4-19(16)29-20-8-5-13(11-18(20)27-21)22(28)26-10-9-24;1-28-20-8-4-6-16(25-20)21-15-5-2-3-7-18(15)29-19-10-9-14(13-17(19)26-21)22(27)24-12-11-23;1-14-5-4-7-17(25-14)21-16-6-2-3-8-19(16)28-20-10-9-15(13-18(20)26-21)22(27)24-12-11-23;21-8-9-22-20(24)13-5-6-18-16(11-13)23-19(14-7-10-25-12-14)15-3-1-2-4-17(15)26-18/h2*1-2,4-9,12-13H,3,10-11H2,(H,30,32);1-8,11-12H,9-10H2,(H,26,28);2-10,13H,11-12H2,1H3,(H,24,27);2-10,13H,11-12H2,1H3,(H,24,27);1-7,10-12H,8-9H2,(H,22,24).
What are the key properties of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2612.62 g/mol, XLogP of 34.92, 27 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chloro-2-fluorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-dichlorophenyl)-N-(4,4,4-trifluorobutyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methoxy-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-fluoroethyl)-6-thiophen-3-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 157348583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).