ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate

C20H22N4O3S2 — CID 23743328

About ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 23743328) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 23743328
• Molecular Formula: C20H22N4O3S2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.11
• IUPAC Name: ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(C)Sc2nc3c(cc2C#N)CCCC3)n1
• InChI: InChI=1S/C20H22N4O3S2/c1-3-27-17(25)9-15-11-28-20(22-15)24-18(26)12(2)29-19-14(10-21)8-13-6-4-5-7-16(13)23-19/h8,11-12H,3-7,9H2,1-2H3,(H,22,24,26)
• InChIKey: XBESMFNSWKTXBZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate (CID 23743328) is ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(C)Sc2nc3c(cc2C#N)CCCC3)n1.

What is the InChIKey of ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is XBESMFNSWKTXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-3-27-17(25)9-15-11-28-20(22-15)24-18(26)12(2)29-19-14(10-21)8-13-6-4-5-7-16(13)23-19/h8,11-12H,3-7,9H2,1-2H3,(H,22,24,26).

What are the key properties of ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 430.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 23743328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).