N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide

C18H20N6O3S — CID 56562425

About N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide

N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 56562425) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 56562425
• Molecular Formula: C18H20N6O3S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.13
• IUPAC Name: N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
• SMILES: CCn1c(CCNC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)n[nH]c1=S
• InChI: InChI=1S/C18H20N6O3S/c1-2-24-14(22-23-18(24)28)7-8-19-15(25)10-21-17(27)12-9-20-13-6-4-3-5-11(13)16(12)26/h3-6,9H,2,7-8,10H2,1H3,(H,19,25)(H,20,26)(H,21,27)(H,23,28)
• InChIKey: IGQLLGMAHLFYLH-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 124.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?

The IUPAC name of N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide (CID 56562425) is N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide is CCn1c(CCNC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)n[nH]c1=S.

What is the InChIKey of N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?

The InChIKey is IGQLLGMAHLFYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-2-24-14(22-23-18(24)28)7-8-19-15(25)10-21-17(27)12-9-20-13-6-4-3-5-11(13)16(12)26/h3-6,9H,2,7-8,10H2,1H3,(H,19,25)(H,20,26)(H,21,27)(H,23,28).

What are the key properties of N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?

N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56562425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).