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

C25H19NOS — CID 4066307

IUPAC2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(-c2ccc(C3=Nc4ccccc4SC(c4ccco4)C3)cc2)cc1
InChIInChI=1S/C25H19NOS/c1-2-7-18(8-3-1)19-12-14-20(15-13-19)22-17-25(23-10-6-16-27-23)28-24-11-5-4-9-21(24)26-22/h1-16,25H,17H2
InChIKeyFBAWCDSFBIPDAN-UHFFFAOYSA-N
MW381.50 g/mol
LogP7.30
Rot. Bonds3

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

2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 4066307) has the molecular formula C25H19NOS and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID4066307
Molecular FormulaC25H19NOS
Molecular Weight381.50 g/mol
Exact Mass381.12
IUPAC Name2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(-c2ccc(C3=Nc4ccccc4SC(c4ccco4)C3)cc2)cc1
InChIInChI=1S/C25H19NOS/c1-2-7-18(8-3-1)19-12-14-20(15-13-19)22-17-25(23-10-6-16-27-23)28-24-11-5-4-9-21(24)26-22/h1-16,25H,17H2
InChIKeyFBAWCDSFBIPDAN-UHFFFAOYSA-N
XLogP7.30
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine (CID 4066307) is 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine is c1ccc(-c2ccc(C3=Nc4ccccc4SC(c4ccco4)C3)cc2)cc1.
What is the InChIKey of 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is FBAWCDSFBIPDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NOS/c1-2-7-18(8-3-1)19-12-14-20(15-13-19)22-17-25(23-10-6-16-27-23)28-24-11-5-4-9-21(24)26-22/h1-16,25H,17H2.
What are the key properties of 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine?
2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 381.50 g/mol, XLogP of 7.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 4066307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).