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

C19H15NOS — CID 102402242

IUPAC4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H15NOS/c1-2-7-14(8-3-1)19-13-16(17-10-6-12-21-17)20-15-9-4-5-11-18(15)22-19/h1-12,19H,13H2
InChIKeyNUVPSTSECVHVAE-UHFFFAOYSA-N
MW305.40 g/mol
LogP5.64
Rot. Bonds2

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

4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 102402242) has the molecular formula C19H15NOS and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID102402242
Molecular FormulaC19H15NOS
Molecular Weight305.40 g/mol
Exact Mass305.09
IUPAC Name4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C19H15NOS/c1-2-7-14(8-3-1)19-13-16(17-10-6-12-21-17)20-15-9-4-5-11-18(15)22-19/h1-12,19H,13H2
InChIKeyNUVPSTSECVHVAE-UHFFFAOYSA-N
XLogP5.64
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.40
LogP ≤ 55.64
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-phenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine (CID 102402242) is 4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine is c1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1.
What is the InChIKey of 4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is NUVPSTSECVHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NOS/c1-2-7-14(8-3-1)19-13-16(17-10-6-12-21-17)20-15-9-4-5-11-18(15)22-19/h1-12,19H,13H2.
What are the key properties of 4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
4-(furan-2-yl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 305.40 g/mol, XLogP of 5.64, 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-phenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 102402242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).