(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

C23H20BrNOS — CID 40871248

IUPAC(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(Br)s1
InChIInChI=1S/C23H20BrNOS/c1-23(2)11-16-21(17(26)12-23)22(18-9-10-19(24)27-18)20-14-6-4-3-5-13(14)7-8-15(20)25-16/h3-10,22,25H,11-12H2,1-2H3/t22-/m0/s1
InChIKeyVFLMLKZQKXIGEF-QFIPXVFZSA-N
MW438.39 g/mol
LogP6.86
Rot. Bonds1

About (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 40871248) has the molecular formula C23H20BrNOS and a molecular weight of 438.39 g/mol. Its IUPAC name is (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID40871248
Molecular FormulaC23H20BrNOS
Molecular Weight438.39 g/mol
Exact Mass437.04
IUPAC Name(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(Br)s1
InChIInChI=1S/C23H20BrNOS/c1-23(2)11-16-21(17(26)12-23)22(18-9-10-19(24)27-18)20-14-6-4-3-5-13(14)7-8-15(20)25-16/h3-10,22,25H,11-12H2,1-2H3/t22-/m0/s1
InChIKeyVFLMLKZQKXIGEF-QFIPXVFZSA-N
XLogP6.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one with MolForge

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Related Compounds

9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 2945972
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
12-[4-(hydroxymethyl)phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269525
1,8,8-trimethyl-11-(5-phenylthiophen-2-yl)-6,7,9,11-tetrahydropyrazolo[5,4-a]acridin-10-one
CID 140930941
(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 7480480
12-(5-chlorothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydropyrimido[5,4-a]acridin-11-one
CID 135360400
12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269526
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336
6-(5-bromothiophen-2-yl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2864750
[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate
CID 155490789
12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one
CID 145288336

Frequently Asked Questions

What is the IUPAC name of (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (CID 40871248) is (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc(Br)s1.
What is the InChIKey of (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is VFLMLKZQKXIGEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20BrNOS/c1-23(2)11-16-21(17(26)12-23)22(18-9-10-19(24)27-18)20-14-6-4-3-5-13(14)7-8-15(20)25-16/h3-10,22,25H,11-12H2,1-2H3/t22-/m0/s1.
What are the key properties of (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one has a molecular weight of 438.39 g/mol, XLogP of 6.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 40871248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).