(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

C26H25NOS — CID 2296161

IUPAC(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCSc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C26H25NOS/c1-26(2)14-20-24(22(28)15-26)23-19-7-5-4-6-16(19)10-13-21(23)27-25(20)17-8-11-18(29-3)12-9-17/h4-13,25,27H,14-15H2,1-3H3/t25-/m0/s1
InChIKeyFCBZJEZONDCHHV-VWLOTQADSA-N
MW399.56 g/mol
LogP6.87
Rot. Bonds2

About (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one

(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (PubChem CID 2296161) has the molecular formula C26H25NOS and a molecular weight of 399.56 g/mol. Its IUPAC name is (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.

Molecular Properties

Compound Name(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
PubChem CID2296161
Molecular FormulaC26H25NOS
Molecular Weight399.56 g/mol
Exact Mass399.17
IUPAC Name(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
SMILESCSc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C26H25NOS/c1-26(2)14-20-24(22(28)15-26)23-19-7-5-4-6-16(19)10-13-21(23)27-25(20)17-8-11-18(29-3)12-9-17/h4-13,25,27H,14-15H2,1-3H3/t25-/m0/s1
InChIKeyFCBZJEZONDCHHV-VWLOTQADSA-N
XLogP6.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-fluorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 2921508
(5S)-5-(2-chlorophenyl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 7032208
(5S)-5-(furan-2-yl)-3,3-dimethyl-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 792237
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
(5S)-3,3-dimethyl-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one
CID 2285039
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
6-(3,4-dimethoxyphenyl)-8,8-dimethyl-5,6,7,9-tetrahydrobenzo[c]phenanthridin-10-one
CID 2848873
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872

Frequently Asked Questions

What is the IUPAC name of (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The IUPAC name of (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one (CID 2296161) is (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one.
What is the SMILES notation for (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The canonical SMILES for (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is CSc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
The InChIKey is FCBZJEZONDCHHV-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25NOS/c1-26(2)14-20-24(22(28)15-26)23-19-7-5-4-6-16(19)10-13-21(23)27-25(20)17-8-11-18(29-3)12-9-17/h4-13,25,27H,14-15H2,1-3H3/t25-/m0/s1.
What are the key properties of (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one?
(5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one has a molecular weight of 399.56 g/mol, XLogP of 6.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,3-dimethyl-5-(4-methylsulfanylphenyl)-2,4,5,6-tetrahydrobenzo[a]phenanthridin-1-one is sourced from PubChem (CID 2296161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).