N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine

C21H22N2OS2 — CID 3964568

IUPACN-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCOc1ccc2c(c1)-c1c(ss/c1=N\c1cccc(C)c1C)C(C)(C)N2
InChIInChI=1S/C21H22N2OS2/c1-12-7-6-8-16(13(12)2)22-20-18-15-11-14(24-5)9-10-17(15)23-21(3,4)19(18)25-26-20/h6-11,23H,1-5H3/b22-20-
InChIKeyGSFADXHYSYBKDN-XDOYNYLZSA-N
MW382.55 g/mol
LogP6.00
Rot. Bonds2

About N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine

N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine (PubChem CID 3964568) has the molecular formula C21H22N2OS2 and a molecular weight of 382.55 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
PubChem CID3964568
Molecular FormulaC21H22N2OS2
Molecular Weight382.55 g/mol
Exact Mass382.12
IUPAC NameN-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCOc1ccc2c(c1)-c1c(ss/c1=N\c1cccc(C)c1C)C(C)(C)N2
InChIInChI=1S/C21H22N2OS2/c1-12-7-6-8-16(13(12)2)22-20-18-15-11-14(24-5)9-10-17(15)23-21(3,4)19(18)25-26-20/h6-11,23H,1-5H3/b22-20-
InChIKeyGSFADXHYSYBKDN-XDOYNYLZSA-N
XLogP6.00
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The IUPAC name of N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine (CID 3964568) is N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The canonical SMILES for N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine is COc1ccc2c(c1)-c1c(ss/c1=N\c1cccc(C)c1C)C(C)(C)N2.
What is the InChIKey of N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The InChIKey is GSFADXHYSYBKDN-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N2OS2/c1-12-7-6-8-16(13(12)2)22-20-18-15-11-14(24-5)9-10-17(15)23-21(3,4)19(18)25-26-20/h6-11,23H,1-5H3/b22-20-.
What are the key properties of N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine has a molecular weight of 382.55 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-8-methoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine is sourced from PubChem (CID 3964568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).