2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide

C26H24ClFN4O2S2 — CID 143671085

About 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide

2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 143671085) has the molecular formula C26H24ClFN4O2S2 and a molecular weight of 543.09 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
• PubChem CID: 143671085
• Molecular Formula: C26H24ClFN4O2S2
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.10
• IUPAC Name: 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide
• SMILES: CCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)C(C)C(=O)Nc3nncs3)s2)cc1Cl
• InChI: InChI=1S/C26H24ClFN4O2S2/c1-4-32(3)25(34)19-9-8-16(13-20(19)27)21-10-11-22(36-21)23(17-6-5-7-18(28)12-17)15(2)24(33)30-26-31-29-14-35-26/h5-15,23H,4H2,1-3H3,(H,30,31,33)/t15?,23-/m1/s1
• InChIKey: ZWOVQYOCTPYTEC-RYDFDWSBSA-N
• XLogP: 6.56
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

The IUPAC name of 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide (CID 143671085) is 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

The canonical SMILES for 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide is CCN(C)C(=O)c1ccc(-c2ccc([C@@H](c3cccc(F)c3)C(C)C(=O)Nc3nncs3)s2)cc1Cl.

What is the InChIKey of 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

The InChIKey is ZWOVQYOCTPYTEC-RYDFDWSBSA-N. The full InChI is InChI=1S/C26H24ClFN4O2S2/c1-4-32(3)25(34)19-9-8-16(13-20(19)27)21-10-11-22(36-21)23(17-6-5-7-18(28)12-17)15(2)24(33)30-26-31-29-14-35-26/h5-15,23H,4H2,1-3H3,(H,30,31,33)/t15?,23-/m1/s1.

What are the key properties of 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide?

2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 543.09 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-ethyl-4-[5-[(1R)-1-(3-fluorophenyl)-2-methyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 143671085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).