12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one

C27H25NOS — CID 145288336

IUPAC12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3c(c1C2c1cc2ccccc2s1)C=CCC3
InChIInChI=1S/C27H25NOS/c1-27(2)14-20-25(21(29)15-27)26(23-13-17-8-4-6-10-22(17)30-23)24-18-9-5-3-7-16(18)11-12-19(24)28-20/h4-6,8-13,26,28H,3,7,14-15H2,1-2H3
InChIKeyOGLINZAATORDGD-UHFFFAOYSA-N
MW411.57 g/mol
LogP7.06
Rot. Bonds1

About 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one

12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one (PubChem CID 145288336) has the molecular formula C27H25NOS and a molecular weight of 411.57 g/mol. Its IUPAC name is 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one
PubChem CID145288336
Molecular FormulaC27H25NOS
Molecular Weight411.57 g/mol
Exact Mass411.17
IUPAC Name12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3c(c1C2c1cc2ccccc2s1)C=CCC3
InChIInChI=1S/C27H25NOS/c1-27(2)14-20-25(21(29)15-27)26(23-13-17-8-4-6-10-22(17)30-23)24-18-9-5-3-7-16(18)11-12-19(24)28-20/h4-6,8-13,26,28H,3,7,14-15H2,1-2H3
InChIKeyOGLINZAATORDGD-UHFFFAOYSA-N
XLogP7.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one with MolForge

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Related Compounds

9,9-dimethyl-12-(3-methylthiophen-2-yl)-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one;molecular hydrogen
CID 145288384
(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 40871248
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
9,9-dimethyl-12-(5-thiophen-2-ylthiophen-2-yl)-7,8,10,12-tetrahydropyrazino[2,3-a]acridin-11-one
CID 140930896
(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 7480480
3,3,6,6-tetramethyl-9-(1-methylindol-2-yl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 4606769
(11S)-8,8-dimethyl-11-phenyl-2,3,6,7,9,11-hexahydro-[1,4]benzodioxino[6,7-b]quinolin-10-one
CID 7363321
11-(3,4-difluorophenyl)-8,8-dimethyl-6,7,9,11-tetrahydro-1H-pyrazolo[5,4-a]acridin-10-one
CID 140930928

Frequently Asked Questions

What is the IUPAC name of 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one?
The IUPAC name of 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one (CID 145288336) is 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one.
What is the SMILES notation for 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one?
The canonical SMILES for 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3c(c1C2c1cc2ccccc2s1)C=CCC3.
What is the InChIKey of 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one?
The InChIKey is OGLINZAATORDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NOS/c1-27(2)14-20-25(21(29)15-27)26(23-13-17-8-4-6-10-22(17)30-23)24-18-9-5-3-7-16(18)11-12-19(24)28-20/h4-6,8-13,26,28H,3,7,14-15H2,1-2H3.
What are the key properties of 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one?
12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one has a molecular weight of 411.57 g/mol, XLogP of 7.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-benzothiophen-2-yl)-9,9-dimethyl-3,4,7,8,10,12-hexahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 145288336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).