5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C23H22F3N3O5S3 — CID 70157374

About 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70157374) has the molecular formula C23H22F3N3O5S3 and a molecular weight of 573.64 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 70157374
• Molecular Formula: C23H22F3N3O5S3
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.07
• IUPAC Name: 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CSc1sc(C(N)=O)cc1-c1nc(-c2cccc(OCC(=O)N3CCCC3)c2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21N3O3S3.C2HF3O2/c1-28-21-15(10-17(30-21)19(22)26)20-23-16(12-29-20)13-5-4-6-14(9-13)27-11-18(25)24-7-2-3-8-24;3-2(4,5)1(6)7/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H2,22,26);(H,6,7)
• InChIKey: AUCVAPWMGGSKPO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 122.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 70157374) is 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CSc1sc(C(N)=O)cc1-c1nc(-c2cccc(OCC(=O)N3CCCC3)c2)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AUCVAPWMGGSKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S3.C2HF3O2/c1-28-21-15(10-17(30-21)19(22)26)20-23-16(12-29-20)13-5-4-6-14(9-13)27-11-18(25)24-7-2-3-8-24;3-2(4,5)1(6)7/h4-6,9-10,12H,2-3,7-8,11H2,1H3,(H2,22,26);(H,6,7).

What are the key properties of 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.64 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70157374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).