8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine

C23H20FNOS — CID 10738363

IUPAC8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine
SMILESCCOc1ccc2c(c1)SC(c1ccccc1)C=C(c1ccc(F)cc1)N2
InChIInChI=1S/C23H20FNOS/c1-2-26-19-12-13-20-23(14-19)27-22(17-6-4-3-5-7-17)15-21(25-20)16-8-10-18(24)11-9-16/h3-15,22,25H,2H2,1H3
InChIKeyVFHAAJLVLLBXHH-UHFFFAOYSA-N
MW377.48 g/mol
LogP6.52
Rot. Bonds4

About 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine

8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine (PubChem CID 10738363) has the molecular formula C23H20FNOS and a molecular weight of 377.48 g/mol. Its IUPAC name is 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine
PubChem CID10738363
Molecular FormulaC23H20FNOS
Molecular Weight377.48 g/mol
Exact Mass377.12
IUPAC Name8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine
SMILESCCOc1ccc2c(c1)SC(c1ccccc1)C=C(c1ccc(F)cc1)N2
InChIInChI=1S/C23H20FNOS/c1-2-26-19-12-13-20-23(14-19)27-22(17-6-4-3-5-7-17)15-21(25-20)16-8-10-18(24)11-9-16/h3-15,22,25H,2H2,1H3
InChIKeyVFHAAJLVLLBXHH-UHFFFAOYSA-N
XLogP6.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2194207
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CID 45257678
7-[(4-methylphenyl)methoxy]-4H-1,4-benzothiazin-3-one
CID 45257798
7-(2-phenylethoxy)-4H-1,4-benzothiazin-3-one
CID 168270903
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CID 168285837
N-[4-(benzyloxy)phenyl]-3-[(4-methylphenyl)thio]propanamide
CID 1306561
2-fluoro-N-[(4-methylsulfinylphenyl)methyl]-4-propan-2-yloxyaniline
CID 84595167
N-[(1S)-1-(4-fluorophenyl)-2-(4-methylphenyl)sulfinylethyl]-4-methoxyaniline
CID 397137
N-{4-[2-(dimethylamino)ethoxy]phenyl}-6,11-dihydrodibenzo[b,e]thiepin-11-amine
CID 4108352
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CID 71404366
3-(Octyloxy)-10H-phenothiazine
CID 71330633

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine?
The IUPAC name of 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine (CID 10738363) is 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine?
The canonical SMILES for 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine is CCOc1ccc2c(c1)SC(c1ccccc1)C=C(c1ccc(F)cc1)N2.
What is the InChIKey of 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine?
The InChIKey is VFHAAJLVLLBXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNOS/c1-2-26-19-12-13-20-23(14-19)27-22(17-6-4-3-5-7-17)15-21(25-20)16-8-10-18(24)11-9-16/h3-15,22,25H,2H2,1H3.
What are the key properties of 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine?
8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine has a molecular weight of 377.48 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-4-(4-fluorophenyl)-2-phenyl-2,5-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 10738363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).