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

C21H18N2O2S — CID 12005220

IUPAC6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21
InChIInChI=1S/C21H18N2O2S/c1-2-17-16-7-3-4-8-19(16)26-20-10-9-14(12-18(20)23-17)21(24)22-13-15-6-5-11-25-15/h3-12H,2,13H2,1H3,(H,22,24)
InChIKeyBRZKNNGIMBALII-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.20
Rot. Bonds4

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

6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 12005220) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID12005220
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21
InChIInChI=1S/C21H18N2O2S/c1-2-17-16-7-3-4-8-19(16)26-20-10-9-14(12-18(20)23-17)21(24)22-13-15-6-5-11-25-15/h3-12H,2,13H2,1H3,(H,22,24)
InChIKeyBRZKNNGIMBALII-UHFFFAOYSA-N
XLogP5.20
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 12005220) is 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccccc21.
What is the InChIKey of 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BRZKNNGIMBALII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-2-17-16-7-3-4-8-19(16)26-20-10-9-14(12-18(20)23-17)21(24)22-13-15-6-5-11-25-15/h3-12H,2,13H2,1H3,(H,22,24).
What are the key properties of 6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 5.20, 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)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 12005220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).