(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

C22H20N2OS — CID 7480480

IUPAC(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1cccs1
InChIInChI=1S/C22H20N2OS/c1-22(2)11-16-20(17(25)12-22)21(18-6-4-10-26-18)19-13-5-3-9-23-14(13)7-8-15(19)24-16/h3-10,21,24H,11-12H2,1-2H3/t21-/m0/s1
InChIKeyZVLOHQBXAGFJRI-NRFANRHFSA-N
MW360.48 g/mol
LogP5.50
Rot. Bonds1

About (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (PubChem CID 7480480) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
PubChem CID7480480
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1cccs1
InChIInChI=1S/C22H20N2OS/c1-22(2)11-16-20(17(25)12-22)21(18-6-4-10-26-18)19-13-5-3-9-23-14(13)7-8-15(19)24-16/h3-10,21,24H,11-12H2,1-2H3/t21-/m0/s1
InChIKeyZVLOHQBXAGFJRI-NRFANRHFSA-N
XLogP5.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-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
12-(5-chloro-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 145288371
(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1283034
12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930889
12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930926
(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1044528
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930883
9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 4583101
9,9-dimethyl-12-(5-thiophen-2-ylthiophen-2-yl)-7,8,10,12-tetrahydropyrazino[2,3-a]acridin-11-one
CID 140930896
(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
(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

Frequently Asked Questions

What is the IUPAC name of (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (CID 7480480) is (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1cccs1.
What is the InChIKey of (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The InChIKey is ZVLOHQBXAGFJRI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-22(2)11-16-20(17(25)12-22)21(18-6-4-10-26-18)19-13-5-3-9-23-14(13)7-8-15(19)24-16/h3-10,21,24H,11-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one has a molecular weight of 360.48 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 7480480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).