5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride

C24H22ClNS — CID 146050890

IUPAC5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride
SMILESCSc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1.Cl
InChIInChI=1S/C24H21NS.ClH/c1-26-18-13-10-17(11-14-18)24-21-9-5-4-8-20(21)23-19-7-3-2-6-16(19)12-15-22(23)25-24;/h2-3,6-7,10-15H,4-5,8-9H2,1H3;1H
InChIKeyFPZAAXFOLIOPBE-UHFFFAOYSA-N
MW391.97 g/mol
LogP7.08
Rot. Bonds2

About 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride

5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride (PubChem CID 146050890) has the molecular formula C24H22ClNS and a molecular weight of 391.97 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride
PubChem CID146050890
Molecular FormulaC24H22ClNS
Molecular Weight391.97 g/mol
Exact Mass391.12
IUPAC Name5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride
SMILESCSc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1.Cl
InChIInChI=1S/C24H21NS.ClH/c1-26-18-13-10-17(11-14-18)24-21-9-5-4-8-20(21)23-19-7-3-2-6-16(19)12-15-22(23)25-24;/h2-3,6-7,10-15H,4-5,8-9H2,1H3;1H
InChIKeyFPZAAXFOLIOPBE-UHFFFAOYSA-N
XLogP7.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.97
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
CID 1202976
9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
CID 102408042
5-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110535482
4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-N,N-dimethylaniline
CID 110533610
4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535496
ethane;2-methyl-7-phenyl-8,9,10,11-tetrahydro-3H-pyrrolo[3,2-a]phenanthridine;molecular hydrogen
CID 142445895
4-(3-methyl-8,9,10,11-tetrahydropyrrolo[3,2-a]phenanthridin-7-yl)phenol
CID 142445290
12-(2,4-dichlorophenyl)-11-azatetracyclo[8.6.0.02,7.013,16]hexadeca-1(10),2,4,6,8,11,13(16)-heptaene
CID 102369374
2-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-4-nitrophenolate
CID 6967825
2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 136781696
5-(2-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110534861
5-(3,5-dichloro-4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531145

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride?
The IUPAC name of 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride (CID 146050890) is 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride is CSc1ccc(-c2nc3ccc4ccccc4c3c3c2CCCC3)cc1.Cl.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride?
The InChIKey is FPZAAXFOLIOPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NS.ClH/c1-26-18-13-10-17(11-14-18)24-21-9-5-4-8-20(21)23-19-7-3-2-6-16(19)12-15-22(23)25-24;/h2-3,6-7,10-15H,4-5,8-9H2,1H3;1H.
What are the key properties of 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride?
5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride has a molecular weight of 391.97 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride is sourced from PubChem (CID 146050890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).