2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

C21H22N2O2S — CID 10021826

IUPAC2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C21H22N2O2S/c1-4-11-26-14-16-13-21(2,3)22-19-10-9-15(12-18(16)19)17-7-5-6-8-20(17)23(24)25/h4-10,12-13,22H,1,11,14H2,2-3H3
InChIKeyCFFQJQJEMBVBKL-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.77
Rot. Bonds6

About 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline

2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 10021826) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID10021826
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C21H22N2O2S/c1-4-11-26-14-16-13-21(2,3)22-19-10-9-15(12-18(16)19)17-7-5-6-8-20(17)23(24)25/h4-10,12-13,22H,1,11,14H2,2-3H3
InChIKeyCFFQJQJEMBVBKL-UHFFFAOYSA-N
XLogP5.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2-Fluorophenyl)-2,2-dimethyl-4-[(prop-2-en-1-ylsulfanyl)methyl]-1,2-dihydroquinoline
CID 10337273
2,2,4-Trimethyl-6-(3-nitrophenyl)-1,2-dihydroquinoline
CID 10494026
6-(3-Fluoro-5-nitrophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10805052
2,2,4-Trimethyl-6-(5-nitrothiophen-2-yl)-1,2-dihydroquinoline
CID 23433503
2,2,4-trimethyl-6-(phenylsulfanylmethyl)-1H-quinoline
CID 319187
1,3,3-Trimethyl-9-nitro-4,11-dihydro-3H-indeno[2,1-f]quinoline
CID 15458742
4-Allylsulfanylmethyl-2,2-dimethyl-6-(2-trifluoromethylphenyl)-1,2-dihydroquinoline
CID 10091735
4-Allylsulfanylmethyl-2,2-dimethyl-6-phenyl-1,2-dihydroquinoline
CID 10336208
4-Allylsulfanylmethyl-6-biphenyl-2-yl-2,2-dimethyl-1,2-dihydroquinoline
CID 10408522
4-Allylsulfanylmethyl-2,2-dimethyl-6-o-tolyl-1,2-dihydroquinoline
CID 11724520
3-Nitro-4-[(4-phenylphenyl)amino]-2,5-dihydrothiophene-1,1-dione
CID 794679
1,2,4-Trimethyl-6-[(phenylthio)methyl]quinoline, hydrochloride
CID 24199429

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 10021826) is 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3[N+](=O)[O-])cc21.
What is the InChIKey of 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is CFFQJQJEMBVBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-4-11-26-14-16-13-21(2,3)22-19-10-9-15(12-18(16)19)17-7-5-6-8-20(17)23(24)25/h4-10,12-13,22H,1,11,14H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline has a molecular weight of 366.49 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-nitrophenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10021826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).