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

C22H17NS2 — CID 2728656

IUPAC7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESc1ccc(C2Sc3ccccc3N=C3c4ccccc4SCC32)cc1
InChIInChI=1S/C22H17NS2/c1-2-8-15(9-3-1)22-17-14-24-19-12-6-4-10-16(19)21(17)23-18-11-5-7-13-20(18)25-22/h1-13,17,22H,14H2
InChIKeyLASKWMUSQSNFHU-UHFFFAOYSA-N
MW359.52 g/mol
LogP6.38
Rot. Bonds1

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

7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (PubChem CID 2728656) has the molecular formula C22H17NS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
PubChem CID2728656
Molecular FormulaC22H17NS2
Molecular Weight359.52 g/mol
Exact Mass359.08
IUPAC Name7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESc1ccc(C2Sc3ccccc3N=C3c4ccccc4SCC32)cc1
InChIInChI=1S/C22H17NS2/c1-2-8-15(9-3-1)22-17-14-24-19-12-6-4-10-16(19)21(17)23-18-11-5-7-13-20(18)25-22/h1-13,17,22H,14H2
InChIKeyLASKWMUSQSNFHU-UHFFFAOYSA-N
XLogP6.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (CID 2728656) is 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is c1ccc(C2Sc3ccccc3N=C3c4ccccc4SCC32)cc1.
What is the InChIKey of 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is LASKWMUSQSNFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NS2/c1-2-8-15(9-3-1)22-17-14-24-19-12-6-4-10-16(19)21(17)23-18-11-5-7-13-20(18)25-22/h1-13,17,22H,14H2.
What are the key properties of 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 359.52 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 2728656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).