1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone

C19H23N2O3S3+ — CID 4748933

IUPAC1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone
SMILESCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)C[NH+]1CCOCC1
InChIInChI=1S/C19H22N2O3S3/c1-19(2)17-16(18(25)27-26-17)13-10-12(23-3)4-5-14(13)21(19)15(22)11-20-6-8-24-9-7-20/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyNJXARNFNYOSTFX-UHFFFAOYSA-O
MW423.61 g/mol
LogP2.71
Rot. Bonds3

About 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone

1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone (PubChem CID 4748933) has the molecular formula C19H23N2O3S3+ and a molecular weight of 423.61 g/mol. Its IUPAC name is 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone.

Molecular Properties

Compound Name1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone
PubChem CID4748933
Molecular FormulaC19H23N2O3S3+
Molecular Weight423.61 g/mol
Exact Mass423.09
IUPAC Name1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone
SMILESCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)C[NH+]1CCOCC1
InChIInChI=1S/C19H22N2O3S3/c1-19(2)17-16(18(25)27-26-17)13-10-12(23-3)4-5-14(13)21(19)15(22)11-20-6-8-24-9-7-20/h4-5,10H,6-9,11H2,1-3H3/p+1
InChIKeyNJXARNFNYOSTFX-UHFFFAOYSA-O
XLogP2.71
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone?
The IUPAC name of 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone (CID 4748933) is 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone.
What is the SMILES notation for 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone?
The canonical SMILES for 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone is COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)C[NH+]1CCOCC1.
What is the InChIKey of 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone?
The InChIKey is NJXARNFNYOSTFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3S3/c1-19(2)17-16(18(25)27-26-17)13-10-12(23-3)4-5-14(13)21(19)15(22)11-20-6-8-24-9-7-20/h4-5,10H,6-9,11H2,1-3H3/p+1.
What are the key properties of 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone?
1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone has a molecular weight of 423.61 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-morpholin-4-ium-4-ylethanone is sourced from PubChem (CID 4748933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).