6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C20H13F3N2O4S2 — CID 161157026

IUPAC6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C20H13F3N2O4S2/c21-20(22,23)17-8-6-12(30-17)10-24-18(26)11-5-7-16-14(9-11)25-19(27)13-3-1-2-4-15(13)31(16,28)29/h1-9H,10H2,(H,24,26)(H,25,27)
InChIKeyUPKSXCROAAYYCY-UHFFFAOYSA-N
MW466.46 g/mol
LogP4.10
Rot. Bonds3

About 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 161157026) has the molecular formula C20H13F3N2O4S2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID161157026
Molecular FormulaC20H13F3N2O4S2
Molecular Weight466.46 g/mol
Exact Mass466.03
IUPAC Name6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C20H13F3N2O4S2/c21-20(22,23)17-8-6-12(30-17)10-24-18(26)11-5-7-16-14(9-11)25-19(27)13-3-1-2-4-15(13)31(16,28)29/h1-9H,10H2,(H,24,26)(H,25,27)
InChIKeyUPKSXCROAAYYCY-UHFFFAOYSA-N
XLogP4.10
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 161157026) is 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc(C(F)(F)F)s1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UPKSXCROAAYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4S2/c21-20(22,23)17-8-6-12(30-17)10-24-18(26)11-5-7-16-14(9-11)25-19(27)13-3-1-2-4-15(13)31(16,28)29/h1-9H,10H2,(H,24,26)(H,25,27).
What are the key properties of 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 161157026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).