(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

C21H21NO2S — CID 7227226

IUPAC(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCOc1ccccc1[C@@H]1Sc2ccccc2NC2=C1C(=O)C[C@H](C)C2
InChIInChI=1S/C21H21NO2S/c1-13-11-16-20(17(23)12-13)21(14-7-3-5-9-18(14)24-2)25-19-10-6-4-8-15(19)22-16/h3-10,13,21-22H,11-12H2,1-2H3/t13-,21+/m1/s1
InChIKeyXVKMRMSNVWXMLT-ASSNKEHSSA-N
MW351.47 g/mol
LogP5.21
Rot. Bonds2

About (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 7227226) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID7227226
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCOc1ccccc1[C@@H]1Sc2ccccc2NC2=C1C(=O)C[C@H](C)C2
InChIInChI=1S/C21H21NO2S/c1-13-11-16-20(17(23)12-13)21(14-7-3-5-9-18(14)24-2)25-19-10-6-4-8-15(19)22-16/h3-10,13,21-22H,11-12H2,1-2H3/t13-,21+/m1/s1
InChIKeyXVKMRMSNVWXMLT-ASSNKEHSSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7345198
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149
(6S,9R)-9-(2-methoxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135874807
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
6-(4-hydroxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063745
9-(2-methoxyphenyl)-6-pyridin-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6499244
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741
6-(2-ethoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063686
(6S)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 7220141
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1257195
(11R)-11-(2,5-dimethoxyphenyl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 1128092

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 7227226) is (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is COc1ccccc1[C@@H]1Sc2ccccc2NC2=C1C(=O)C[C@H](C)C2.
What is the InChIKey of (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is XVKMRMSNVWXMLT-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-13-11-16-20(17(23)12-13)21(14-7-3-5-9-18(14)24-2)25-19-10-6-4-8-15(19)22-16/h3-10,13,21-22H,11-12H2,1-2H3/t13-,21+/m1/s1.
What are the key properties of (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 351.47 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 7227226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).