2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione

C24H20N2O4S — CID 24541454

IUPAC2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione
SMILESCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c2ccccc2S1
InChIInChI=1S/C24H20N2O4S/c1-15-10-11-25(20-6-2-3-7-21(20)31-15)22(27)16-8-9-18-19(13-16)24(29)26(23(18)28)14-17-5-4-12-30-17/h2-9,12-13,15H,10-11,14H2,1H3
InChIKeyWQMHICOBIJEVIG-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.61
Rot. Bonds3

About 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione

2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione (PubChem CID 24541454) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione
PubChem CID24541454
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione
SMILESCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c2ccccc2S1
InChIInChI=1S/C24H20N2O4S/c1-15-10-11-25(20-6-2-3-7-21(20)31-15)22(27)16-8-9-18-19(13-16)24(29)26(23(18)28)14-17-5-4-12-30-17/h2-9,12-13,15H,10-11,14H2,1H3
InChIKeyWQMHICOBIJEVIG-UHFFFAOYSA-N
XLogP4.61
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione (CID 24541454) is 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione is CC1CCN(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c2ccccc2S1.
What is the InChIKey of 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione?
The InChIKey is WQMHICOBIJEVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-15-10-11-25(20-6-2-3-7-21(20)31-15)22(27)16-8-9-18-19(13-16)24(29)26(23(18)28)14-17-5-4-12-30-17/h2-9,12-13,15H,10-11,14H2,1H3.
What are the key properties of 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione?
2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione has a molecular weight of 432.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 24541454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).