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

C26H22ClNO2S — CID 41327060

IUPAC(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2S[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO2S/c1-30-20-12-8-16(9-13-20)18-14-22-25(23(29)15-18)26(17-6-10-19(27)11-7-17)31-24-5-3-2-4-21(24)28-22/h2-13,18,26,28H,14-15H2,1H3/t18-,26-/m0/s1
InChIKeyXUAGXEOBLFQHEV-QYBDOPJKSA-N
MW447.99 g/mol
LogP7.01
Rot. Bonds3

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

(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (PubChem CID 41327060) has the molecular formula C26H22ClNO2S and a molecular weight of 447.99 g/mol. Its IUPAC name is (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
PubChem CID41327060
Molecular FormulaC26H22ClNO2S
Molecular Weight447.99 g/mol
Exact Mass447.11
IUPAC Name(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2S[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO2S/c1-30-20-12-8-16(9-13-20)18-14-22-25(23(29)15-18)26(17-6-10-19(27)11-7-17)31-24-5-3-2-4-21(24)28-22/h2-13,18,26,28H,14-15H2,1H3/t18-,26-/m0/s1
InChIKeyXUAGXEOBLFQHEV-QYBDOPJKSA-N
XLogP7.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3131418
2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3978384
(4R,7S)-4-(4-chlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645214
(6R,9S)-6-(4-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357979
(6R,9R)-6-(2-chlorophenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7327365
(6R,9R)-9-(4-methoxyphenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1366346
6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149
9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879822
(6R,9S)-6-(2,6-difluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140268
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344
9-(4-methoxyphenyl)-6-(4-phenylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064996
(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7345198

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one (CID 41327060) is (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2S[C@H]3c2ccc(Cl)cc2)cc1.
What is the InChIKey of (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
The InChIKey is XUAGXEOBLFQHEV-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H22ClNO2S/c1-30-20-12-8-16(9-13-20)18-14-22-25(23(29)15-18)26(17-6-10-19(27)11-7-17)31-24-5-3-2-4-21(24)28-22/h2-13,18,26,28H,14-15H2,1H3/t18-,26-/m0/s1.
What are the key properties of (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one?
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one has a molecular weight of 447.99 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 41327060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).