(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

C21H21NOS — CID 7345198

IUPAC(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCc1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)C[C@H](C)C3)cc1
InChIInChI=1S/C21H21NOS/c1-13-7-9-15(10-8-13)21-20-17(11-14(2)12-18(20)23)22-16-5-3-4-6-19(16)24-21/h3-10,14,21-22H,11-12H2,1-2H3/t14-,21+/m1/s1
InChIKeyHXCUOMWEFYLIDI-SZNDQCEHSA-N
MW335.47 g/mol
LogP5.51
Rot. Bonds1

About (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one

(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 7345198) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID7345198
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCc1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)C[C@H](C)C3)cc1
InChIInChI=1S/C21H21NOS/c1-13-7-9-15(10-8-13)21-20-17(11-14(2)12-18(20)23)22-16-5-3-4-6-19(16)24-21/h3-10,14,21-22H,11-12H2,1-2H3/t14-,21+/m1/s1
InChIKeyHXCUOMWEFYLIDI-SZNDQCEHSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one with MolForge

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Related Compounds

6-(3-bromophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4889462
(6S,9R)-6-(2-methoxyphenyl)-9-methyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7227226
(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-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 3159884
9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16567006
6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16566983
(6S,9R)-9-methyl-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1257195
6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149
9-(4-methylphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 627587
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
[4-[(11S)-12-oxo-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-11-yl]phenyl] 4-methylbenzoate
CID 41339526
9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3418559

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 7345198) is (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is Cc1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)C[C@H](C)C3)cc1.
What is the InChIKey of (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is HXCUOMWEFYLIDI-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H21NOS/c1-13-7-9-15(10-8-13)21-20-17(11-14(2)12-18(20)23)22-16-5-3-4-6-19(16)24-21/h3-10,14,21-22H,11-12H2,1-2H3/t14-,21+/m1/s1.
What are the key properties of (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 335.47 g/mol, XLogP of 5.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 7345198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).