9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

C23H21NOS — CID 2945972

IUPAC9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1cccs1
InChIInChI=1S/C23H21NOS/c1-23(2)12-17-21(18(25)13-23)22(19-8-5-11-26-19)20-15-7-4-3-6-14(15)9-10-16(20)24-17/h3-11,22,24H,12-13H2,1-2H3
InChIKeyYIAHGNCCIJAMMU-UHFFFAOYSA-N
MW359.49 g/mol
LogP6.10
Rot. Bonds1

About 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 2945972) has the molecular formula C23H21NOS and a molecular weight of 359.49 g/mol. Its IUPAC name is 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID2945972
Molecular FormulaC23H21NOS
Molecular Weight359.49 g/mol
Exact Mass359.13
IUPAC Name9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1cccs1
InChIInChI=1S/C23H21NOS/c1-23(2)12-17-21(18(25)13-23)22(19-8-5-11-26-19)20-15-7-4-3-6-14(15)9-10-16(20)24-17/h3-11,22,24H,12-13H2,1-2H3
InChIKeyYIAHGNCCIJAMMU-UHFFFAOYSA-N
XLogP6.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one with MolForge

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Related Compounds

(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 7480480
(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 40871248
(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
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591
(10S)-7,7-dimethyl-10-thiophen-2-yl-5,6,8,10-tetrahydro-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879470
(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710
3,8,8-trimethyl-1-(2-methylpropyl)-5-thiophen-2-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 3898358
8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535210
8,8-dimethyl-2-pentylsulfanyl-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712366

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (CID 2945972) is 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1cccs1.
What is the InChIKey of 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is YIAHGNCCIJAMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NOS/c1-23(2)12-17-21(18(25)13-23)22(19-8-5-11-26-19)20-15-7-4-3-6-14(15)9-10-16(20)24-17/h3-11,22,24H,12-13H2,1-2H3.
What are the key properties of 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one has a molecular weight of 359.49 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 2945972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).