5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

C22H24ClF3N4O4S — CID 90920468

About 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 90920468) has the molecular formula C22H24ClF3N4O4S and a molecular weight of 532.97 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 90920468
• Molecular Formula: C22H24ClF3N4O4S
• Molecular Weight: 532.97 g/mol
• Exact Mass: 532.12
• IUPAC Name: 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CCN(CC(F)(F)F)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
• InChI: InChI=1S/C22H24ClF3N4O4S/c1-2-29(13-22(24,25)26)16(11-27-21(33)17-7-8-18(23)35-17)20(32)28-14-3-5-15(6-4-14)30-9-10-34-12-19(30)31/h3-8,16H,2,9-13H2,1H3,(H,27,33)(H,28,32)/t16-/m0/s1
• InChIKey: WQIKQQQKOJSMGT-INIZCTEOSA-N
• XLogP: 3.39
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.97
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 90920468) is 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is CCN(CC(F)(F)F)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.

What is the InChIKey of 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is WQIKQQQKOJSMGT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24ClF3N4O4S/c1-2-29(13-22(24,25)26)16(11-27-21(33)17-7-8-18(23)35-17)20(32)28-14-3-5-15(6-4-14)30-9-10-34-12-19(30)31/h3-8,16H,2,9-13H2,1H3,(H,27,33)(H,28,32)/t16-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 532.97 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-[ethyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 90920468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).