(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one

C21H21NOS — CID 126343289

IUPAC(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
SMILESCC1(C)CC(=O)[C@H]2C(=Nc3ccccc3S[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H21NOS/c1-21(2)12-16-19(17(23)13-21)20(14-8-4-3-5-9-14)24-18-11-7-6-10-15(18)22-16/h3-11,19-20H,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyYEEUOUBZGDGPFR-WOJBJXKFSA-N
MW335.47 g/mol
LogP5.61
Rot. Bonds1

About (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one

(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one (PubChem CID 126343289) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
PubChem CID126343289
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one
SMILESCC1(C)CC(=O)[C@H]2C(=Nc3ccccc3S[C@@H]2c2ccccc2)C1
InChIInChI=1S/C21H21NOS/c1-21(2)12-16-19(17(23)13-21)20(14-8-4-3-5-9-14)24-18-11-7-6-10-15(18)22-16/h3-11,19-20H,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyYEEUOUBZGDGPFR-WOJBJXKFSA-N
XLogP5.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one with MolForge

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Related Compounds

(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 12716372
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6937678
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
9,9-dimethyl-12-(3-nitrophenyl)-8,10,11a,12-tetrahydrobenzo[a]acridin-11-one
CID 91314317
4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 11391140
(10R)-10-(3-fluorophenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7188711
(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6955252
(10S)-7,7-dimethyl-10-(4-methylphenyl)-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 7064451
(6aR,7R)-7-phenyl-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 1211980
11,12-diphenyl-11a,12-dihydro-11H-indeno[2,1-c][1,5]benzothiazepine
CID 71457528
(10S)-10-(4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6969516
4-(4-hydroxyphenyl)-7,7-dimethyl-4,4a,6,8-tetrahydro-3H-quinazoline-2,5-dione
CID 90915823

Frequently Asked Questions

What is the IUPAC name of (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The IUPAC name of (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one (CID 126343289) is (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one.
What is the SMILES notation for (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The canonical SMILES for (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one is CC1(C)CC(=O)[C@H]2C(=Nc3ccccc3S[C@@H]2c2ccccc2)C1.
What is the InChIKey of (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
The InChIKey is YEEUOUBZGDGPFR-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H21NOS/c1-21(2)12-16-19(17(23)13-21)20(14-8-4-3-5-9-14)24-18-11-7-6-10-15(18)22-16/h3-11,19-20H,12-13H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one?
(6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one has a molecular weight of 335.47 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR)-9,9-dimethyl-6-phenyl-6,6a,8,10-tetrahydrobenzo[c][1,5]benzothiazepin-7-one is sourced from PubChem (CID 126343289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).