8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine

C21H22N2O2S2 — CID 2302192

IUPAC8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(OC)cc1)C(C)(C)N2
InChIInChI=1S/C21H22N2O2S2/c1-5-25-15-10-11-17-16(12-15)18-19(21(2,3)23-17)26-27-20(18)22-13-6-8-14(24-4)9-7-13/h6-12,23H,5H2,1-4H3/b22-20-
InChIKeyGAWUMMMRVDWBOV-XDOYNYLZSA-N
MW398.55 g/mol
LogP5.78
Rot. Bonds4

About 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine

8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine (PubChem CID 2302192) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine.

Molecular Properties

Compound Name8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
PubChem CID2302192
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine
SMILESCCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(OC)cc1)C(C)(C)N2
InChIInChI=1S/C21H22N2O2S2/c1-5-25-15-10-11-17-16(12-15)18-19(21(2,3)23-17)26-27-20(18)22-13-6-8-14(24-4)9-7-13/h6-12,23H,5H2,1-4H3/b22-20-
InChIKeyGAWUMMMRVDWBOV-XDOYNYLZSA-N
XLogP5.78
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The IUPAC name of 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine (CID 2302192) is 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine.
What is the SMILES notation for 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The canonical SMILES for 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine is CCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(OC)cc1)C(C)(C)N2.
What is the InChIKey of 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
The InChIKey is GAWUMMMRVDWBOV-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-5-25-15-10-11-17-16(12-15)18-19(21(2,3)23-17)26-27-20(18)22-13-6-8-14(24-4)9-7-13/h6-12,23H,5H2,1-4H3/b22-20-.
What are the key properties of 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine?
8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine has a molecular weight of 398.55 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-N-(4-methoxyphenyl)-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-imine is sourced from PubChem (CID 2302192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).