6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C22H20N2O2S — CID 12005200

IUPAC6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C22H20N2O2S/c1-3-18-17-11-14(2)6-8-20(17)27-21-9-7-15(12-19(21)24-18)22(25)23-13-16-5-4-10-26-16/h4-12H,3,13H2,1-2H3,(H,23,25)
InChIKeyXYKBKTPBQGWAFD-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.51
Rot. Bonds4

About 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 12005200) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID12005200
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C22H20N2O2S/c1-3-18-17-11-14(2)6-8-20(17)27-21-9-7-15(12-19(21)24-18)22(25)23-13-16-5-4-10-26-16/h4-12H,3,13H2,1-2H3,(H,23,25)
InChIKeyXYKBKTPBQGWAFD-UHFFFAOYSA-N
XLogP5.51
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-(2-furylmethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 6620067
8-chloro-6-ethyl-N-(2-furanylmethyl)-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 12005110
10-(2-fluorobenzyl)-N-(2-furylmethyl)-N-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 5043824
4-benzyl-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095300
N-(2-furanylmethyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 12005219
4-ethyl-N-(2-furylmethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3245038
3-acetamido-4-(4-fluorophenyl)sulfanyl-N-(furan-2-ylmethyl)benzamide
CID 4548754
N-(2-furanylmethyl)-6,8-dimethyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 12005218
10-(2,5-dimethylbenzyl)-N-(2-furylmethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16008084
11-ethyl-N-(2-furylmethyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 12005220
N-[2-(4-Ethoxyphenyl)ethyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990346
10-benzyl-N-(2-furylmethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5,5-dioxide
CID 16008263

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 12005200) is 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XYKBKTPBQGWAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-3-18-17-11-14(2)6-8-20(17)27-21-9-7-15(12-19(21)24-18)22(25)23-13-16-5-4-10-26-16/h4-12H,3,13H2,1-2H3,(H,23,25).
What are the key properties of 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-(furan-2-ylmethyl)-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 12005200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).