9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one

C22H23NOS2 — CID 16567006

IUPAC9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
SMILESCSc1ccc(C2Sc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C22H23NOS2/c1-22(2)12-17-20(18(24)13-22)21(14-8-10-15(25-3)11-9-14)26-19-7-5-4-6-16(19)23-17/h4-11,21,23H,12-13H2,1-3H3
InChIKeySVVZQWOQBBNXTH-UHFFFAOYSA-N
MW381.57 g/mol
LogP6.31
Rot. Bonds2

About 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one

9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one (PubChem CID 16567006) has the molecular formula C22H23NOS2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
PubChem CID16567006
Molecular FormulaC22H23NOS2
Molecular Weight381.57 g/mol
Exact Mass381.12
IUPAC Name9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
SMILESCSc1ccc(C2Sc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C22H23NOS2/c1-22(2)12-17-20(18(24)13-22)21(14-8-10-15(25-3)11-9-14)26-19-7-5-4-6-16(19)23-17/h4-11,21,23H,12-13H2,1-3H3
InChIKeySVVZQWOQBBNXTH-UHFFFAOYSA-N
XLogP6.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.57
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one with MolForge

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Related Compounds

6-(4-iodophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 16566983
(6S)-6-(4-hydroxy-3-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
CID 7220141
(4S)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248810
6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 3159884
(6S,9R)-9-methyl-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 7345198
2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2897778
8,8-dimethyl-11-(4-methylsulfanylphenyl)-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 2972061
phenyl 2-[(6R)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090133
(6S)-9,9-dimethyl-6-(4-methylsulfanylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457540
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(6S,9S)-6-(4-chlorophenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 41327060
6-(2-chlorophenyl)-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[c][1,5]benzothiazepin-7-one
CID 4893149

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one (CID 16567006) is 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one is CSc1ccc(C2Sc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The InChIKey is SVVZQWOQBBNXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS2/c1-22(2)12-17-20(18(24)13-22)21(14-8-10-15(25-3)11-9-14)26-19-7-5-4-6-16(19)23-17/h4-11,21,23H,12-13H2,1-3H3.
What are the key properties of 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one has a molecular weight of 381.57 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydrobenzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 16567006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).