furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

C27H18N2O6S — CID 46283198

IUPACfuran-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCc4ccco4)cc32)cc1
InChIInChI=1S/C27H18N2O6S/c28-15-18-7-9-19(10-8-18)16-29-23-14-20(27(31)35-17-21-4-3-13-34-21)11-12-25(23)36(32,33)24-6-2-1-5-22(24)26(29)30/h1-14H,16-17H2
InChIKeyXYXYJWCIGDVMJK-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.50
Rot. Bonds5

About furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate

furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 46283198) has the molecular formula C27H18N2O6S and a molecular weight of 498.52 g/mol. Its IUPAC name is furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namefuran-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID46283198
Molecular FormulaC27H18N2O6S
Molecular Weight498.52 g/mol
Exact Mass498.09
IUPAC Namefuran-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCc4ccco4)cc32)cc1
InChIInChI=1S/C27H18N2O6S/c28-15-18-7-9-19(10-8-18)16-29-23-14-20(27(31)35-17-21-4-3-13-34-21)11-12-25(23)36(32,33)24-6-2-1-5-22(24)26(29)30/h1-14H,16-17H2
InChIKeyXYXYJWCIGDVMJK-UHFFFAOYSA-N
XLogP4.50
TPSA117.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 46283198) is furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is N#Cc1ccc(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)OCc4ccco4)cc32)cc1.
What is the InChIKey of furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is XYXYJWCIGDVMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O6S/c28-15-18-7-9-19(10-8-18)16-29-23-14-20(27(31)35-17-21-4-3-13-34-21)11-12-25(23)36(32,33)24-6-2-1-5-22(24)26(29)30/h1-14H,16-17H2.
What are the key properties of furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate?
furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 5-[(4-cyanophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 46283198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).