6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C26H19ClN2O2S — CID 42642265

IUPAC6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N=C(c2cccc(Cl)c2)c2ccccc2S3)o1
InChIInChI=1S/C26H19ClN2O2S/c1-16-9-11-20(31-16)15-28-26(30)18-10-12-24-22(14-18)29-25(17-5-4-6-19(27)13-17)21-7-2-3-8-23(21)32-24/h2-14H,15H2,1H3,(H,28,30)
InChIKeyQEGBMXFMVYBQSX-UHFFFAOYSA-N
MW458.97 g/mol
LogP6.81
Rot. Bonds4

About 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42642265) has the molecular formula C26H19ClN2O2S and a molecular weight of 458.97 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42642265
Molecular FormulaC26H19ClN2O2S
Molecular Weight458.97 g/mol
Exact Mass458.09
IUPAC Name6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)N=C(c2cccc(Cl)c2)c2ccccc2S3)o1
InChIInChI=1S/C26H19ClN2O2S/c1-16-9-11-20(31-16)15-28-26(30)18-10-12-24-22(14-18)29-25(17-5-4-6-19(27)13-17)21-7-2-3-8-23(21)32-24/h2-14H,15H2,1H3,(H,28,30)
InChIKeyQEGBMXFMVYBQSX-UHFFFAOYSA-N
XLogP6.81
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42642265) is 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)N=C(c2cccc(Cl)c2)c2ccccc2S3)o1.
What is the InChIKey of 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QEGBMXFMVYBQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S/c1-16-9-11-20(31-16)15-28-26(30)18-10-12-24-22(14-18)29-25(17-5-4-6-19(27)13-17)21-7-2-3-8-23(21)32-24/h2-14H,15H2,1H3,(H,28,30).
What are the key properties of 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42642265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).