4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine

C20H17NOS — CID 4166863

IUPAC4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H17NOS/c1-14-8-10-15(11-9-14)20-13-17(18-6-4-12-22-18)21-16-5-2-3-7-19(16)23-20/h2-12,20H,13H2,1H3
InChIKeyCSJNSKKAVXQUEZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.95
Rot. Bonds2

About 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine

4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 4166863) has the molecular formula C20H17NOS and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID4166863
Molecular FormulaC20H17NOS
Molecular Weight319.43 g/mol
Exact Mass319.10
IUPAC Name4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C20H17NOS/c1-14-8-10-15(11-9-14)20-13-17(18-6-4-12-22-18)21-16-5-2-3-7-19(16)23-20/h2-12,20H,13H2,1H3
InChIKeyCSJNSKKAVXQUEZ-UHFFFAOYSA-N
XLogP5.95
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 4166863) is 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is Cc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is CSJNSKKAVXQUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NOS/c1-14-8-10-15(11-9-14)20-13-17(18-6-4-12-22-18)21-16-5-2-3-7-19(16)23-20/h2-12,20H,13H2,1H3.
What are the key properties of 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine?
4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 319.43 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 4166863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).