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

C23H19NOS2 — CID 7201218

IUPAC(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESCOc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)cc1
InChIInChI=1S/C23H19NOS2/c1-25-16-12-10-15(11-13-16)23-18-14-26-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)27-23/h2-13,18,23H,14H2,1H3/t18-,23+/m0/s1
InChIKeyVAWRRVNASSLZJK-FDDCHVKYSA-N
MW389.55 g/mol
LogP6.38
Rot. Bonds2

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

(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (PubChem CID 7201218) has the molecular formula C23H19NOS2 and a molecular weight of 389.55 g/mol. Its IUPAC name is (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.

Molecular Properties

Compound Name(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
PubChem CID7201218
Molecular FormulaC23H19NOS2
Molecular Weight389.55 g/mol
Exact Mass389.09
IUPAC Name(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
SMILESCOc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)cc1
InChIInChI=1S/C23H19NOS2/c1-25-16-12-10-15(11-13-16)23-18-14-26-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)27-23/h2-13,18,23H,14H2,1H3/t18-,23+/m0/s1
InChIKeyVAWRRVNASSLZJK-FDDCHVKYSA-N
XLogP6.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 1211980
3-methoxy-7-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 2738105
(6aS,7S)-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 6976380
7-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 2728655
7-(4-chlorophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 616851
(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
[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene
CID 135533301
(6aS,7S)-2-fluoro-7-(4-methylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 1216308
methyl 4-[(11R,11aS)-12-oxo-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]benzoate
CID 2052665
(11R,11aR)-11-(3-chlorophenyl)-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 7201232
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473

Frequently Asked Questions

What is the IUPAC name of (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The IUPAC name of (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine (CID 7201218) is (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine.
What is the SMILES notation for (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The canonical SMILES for (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is COc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)cc1.
What is the InChIKey of (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
The InChIKey is VAWRRVNASSLZJK-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H19NOS2/c1-25-16-12-10-15(11-13-16)23-18-14-26-20-8-4-2-6-17(20)22(18)24-19-7-3-5-9-21(19)27-23/h2-13,18,23H,14H2,1H3/t18-,23+/m0/s1.
What are the key properties of (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine?
(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine has a molecular weight of 389.55 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine is sourced from PubChem (CID 7201218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).