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

C22H17NS2 — CID 1211980

IUPAC(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)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/t17-,22-/m0/s1
InChIKeyLASKWMUSQSNFHU-JTSKRJEESA-N
MW359.52 g/mol
LogP6.38
Rot. Bonds1

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

(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (PubChem CID 1211980) has the molecular formula C22H17NS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
PubChem CID1211980
Molecular FormulaC22H17NS2
Molecular Weight359.52 g/mol
Exact Mass359.08
IUPAC Name(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)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/t17-,22-/m0/s1
InChIKeyLASKWMUSQSNFHU-JTSKRJEESA-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

Analyze (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine with MolForge

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Related Compounds

(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 7201218
7-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 2728655
11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71457528
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 616851
(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 6976380
(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 7201232
(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 7201177
(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 6975712
(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 1216308
(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 12716372
(6aS,7R)-7-thiophen-2-yl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 11645992
3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 2738105

Frequently Asked Questions

What is the IUPAC name of (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (CID 1211980) is (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)cc1.
What is the InChIKey of (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is LASKWMUSQSNFHU-JTSKRJEESA-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/t17-,22-/m0/s1.
What are the key properties of (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
(6aR,7R)-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 (6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 1211980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).