4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C26H24N4O2S3 — CID 18537383

About 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537383) has the molecular formula C26H24N4O2S3 and a molecular weight of 520.71 g/mol. Its IUPAC name is 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
• PubChem CID: 18537383
• Molecular Formula: C26H24N4O2S3
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.11
• IUPAC Name: 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
• SMILES: [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)N4CCCc5ccccc54)c3)cs2)c(SC)s1
• InChI: InChI=1S/C26H24N4O2S3/c1-33-26-19(13-22(35-26)24(27)28)25-29-20(15-34-25)17-7-4-9-18(12-17)32-14-23(31)30-11-5-8-16-6-2-3-10-21(16)30/h2-4,6-7,9-10,12-13,15H,5,8,11,14H2,1H3,(H3,27,28)
• InChIKey: YOTCKQBZTVUPLC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 92.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?

The IUPAC name of 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537383) is 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

What is the SMILES notation for 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?

The canonical SMILES for 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OCC(=O)N4CCCc5ccccc54)c3)cs2)c(SC)s1.

What is the InChIKey of 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?

The InChIKey is YOTCKQBZTVUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S3/c1-33-26-19(13-22(35-26)24(27)28)25-29-20(15-34-25)17-7-4-9-18(12-17)32-14-23(31)30-11-5-8-16-6-2-3-10-21(16)30/h2-4,6-7,9-10,12-13,15H,5,8,11,14H2,1H3,(H3,27,28).

What are the key properties of 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?

4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 520.71 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).