2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

C18H18N4O2S5 — CID 2272413

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (PubChem CID 2272413) has the molecular formula C18H18N4O2S5 and a molecular weight of 482.70 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
• PubChem CID: 2272413
• Molecular Formula: C18H18N4O2S5
• Molecular Weight: 482.70 g/mol
• Exact Mass: 482.00
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
• SMILES: CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nnc(N)s1
• InChI: InChI=1S/C18H18N4O2S5/c1-4-24-9-5-6-11-10(7-9)13-14(28-29-15(13)25)18(2,3)22(11)12(23)8-26-17-21-20-16(19)27-17/h5-7H,4,8H2,1-3H3,(H2,19,20)
• InChIKey: WBCHJJDXIOSRMG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.70
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?

The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (CID 2272413) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?

The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nnc(N)s1.

What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?

The InChIKey is WBCHJJDXIOSRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S5/c1-4-24-9-5-6-11-10(7-9)13-14(28-29-15(13)25)18(2,3)22(11)12(23)8-26-17-21-20-16(19)27-17/h5-7H,4,8H2,1-3H3,(H2,19,20).

What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone has a molecular weight of 482.70 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(8-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is sourced from PubChem (CID 2272413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).