3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one

C23H20N2O2S — CID 144786147

IUPAC3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESC=C(NCc1ccc(OC)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C23H20N2O2S/c1-15(24-14-16-7-10-18(27-2)11-8-16)17-9-12-22-20(13-17)25-23(26)19-5-3-4-6-21(19)28-22/h3-13,24H,1,14H2,2H3,(H,25,26)
InChIKeyVSPPYHDTLULHRW-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.17
Rot. Bonds5

About 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one

3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 144786147) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID144786147
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESC=C(NCc1ccc(OC)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C23H20N2O2S/c1-15(24-14-16-7-10-18(27-2)11-8-16)17-9-12-22-20(13-17)25-23(26)19-5-3-4-6-21(19)28-22/h3-13,24H,1,14H2,2H3,(H,25,26)
InChIKeyVSPPYHDTLULHRW-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
(2E)-N-benzyl-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 6262415
N-[(4-methoxyphenyl)methyl]-6-oxo-5H-benzo[b][1]benzothiepine-3-carboxamide
CID 147568072
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277473
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401717
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one (CID 144786147) is 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one is C=C(NCc1ccc(OC)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is VSPPYHDTLULHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-15(24-14-16-7-10-18(27-2)11-8-16)17-9-12-22-20(13-17)25-23(26)19-5-3-4-6-21(19)28-22/h3-13,24H,1,14H2,2H3,(H,25,26).
What are the key properties of 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one?
3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 388.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 144786147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).