1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H20N4OS2 — CID 25396881

About 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 25396881) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 25396881
• Molecular Formula: C17H20N4OS2
• Molecular Weight: 360.51 g/mol
• Exact Mass: 360.11
• IUPAC Name: 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: C=CCNc1nnc(SCC(=O)N2c3ccccc3CC[C@@H]2C)s1
• InChI: InChI=1S/C17H20N4OS2/c1-3-10-18-16-19-20-17(24-16)23-11-15(22)21-12(2)8-9-13-6-4-5-7-14(13)21/h3-7,12H,1,8-11H2,2H3,(H,18,19)/t12-/m0/s1
• InChIKey: KXSQNVNEOGRQHW-LBPRGKRZSA-N
• XLogP: 3.60
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 25396881) is 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C=CCNc1nnc(SCC(=O)N2c3ccccc3CC[C@@H]2C)s1.

What is the InChIKey of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is KXSQNVNEOGRQHW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-3-10-18-16-19-20-17(24-16)23-11-15(22)21-12(2)8-9-13-6-4-5-7-14(13)21/h3-7,12H,1,8-11H2,2H3,(H,18,19)/t12-/m0/s1.

What are the key properties of 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 360.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 25396881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).