7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine

C22H16FNS2 — CID 618062

IUPAC7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESFc1ccc(C2Sc3ccccc3N=C3c4ccccc4SCC32)cc1
InChIInChI=1S/C22H16FNS2/c23-15-11-9-14(10-12-15)22-17-13-25-19-7-3-1-5-16(19)21(17)24-18-6-2-4-8-20(18)26-22/h1-12,17,22H,13H2
InChIKeyJHIAVJNQHKCIOU-UHFFFAOYSA-N
MW377.51 g/mol
LogP6.52
Rot. Bonds1

About 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine

7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (PubChem CID 618062) has the molecular formula C22H16FNS2 and a molecular weight of 377.51 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
PubChem CID618062
Molecular FormulaC22H16FNS2
Molecular Weight377.51 g/mol
Exact Mass377.07
IUPAC Name7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESFc1ccc(C2Sc3ccccc3N=C3c4ccccc4SCC32)cc1
InChIInChI=1S/C22H16FNS2/c23-15-11-9-14(10-12-15)22-17-13-25-19-7-3-1-5-16(19)21(17)24-18-6-2-4-8-20(18)26-22/h1-12,17,22H,13H2
InChIKeyJHIAVJNQHKCIOU-UHFFFAOYSA-N
XLogP6.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (CID 618062) is 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is Fc1ccc(C2Sc3ccccc3N=C3c4ccccc4SCC32)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is JHIAVJNQHKCIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNS2/c23-15-11-9-14(10-12-15)22-17-13-25-19-7-3-1-5-16(19)21(17)24-18-6-2-4-8-20(18)26-22/h1-12,17,22H,13H2.
What are the key properties of 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 377.51 g/mol, XLogP of 6.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 618062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).