(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

C23H19NOS — CID 6976380

IUPAC(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)cc1
InChIInChI=1S/C23H19NOS/c1-15-10-12-16(13-11-15)23-18-14-25-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)26-23/h2-13,18,23H,14H2,1H3/t18-,23-/m1/s1
InChIKeyQKZUHYLONHBVDQ-WZONZLPQSA-N
MW357.48 g/mol
LogP5.97
Rot. Bonds1

About (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine

(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (PubChem CID 6976380) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
PubChem CID6976380
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC Name(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
SMILESCc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)cc1
InChIInChI=1S/C23H19NOS/c1-15-10-12-16(13-11-15)23-18-14-25-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)26-23/h2-13,18,23H,14H2,1H3/t18-,23-/m1/s1
InChIKeyQKZUHYLONHBVDQ-WZONZLPQSA-N
XLogP5.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine (CID 6976380) is (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is Cc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)cc1.
What is the InChIKey of (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is QKZUHYLONHBVDQ-WZONZLPQSA-N. The full InChI is InChI=1S/C23H19NOS/c1-15-10-12-16(13-11-15)23-18-14-25-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)26-23/h2-13,18,23H,14H2,1H3/t18-,23-/m1/s1.
What are the key properties of (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine?
(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 357.48 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 6976380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).