5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide

C21H23ClF2N4O4S — CID 90824377

About 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90824377) has the molecular formula C21H23ClF2N4O4S and a molecular weight of 500.96 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90824377
• Molecular Formula: C21H23ClF2N4O4S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.11
• IUPAC Name: 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CCN[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1
• InChI: InChI=1S/C21H23ClF2N4O4S/c1-2-25-14(10-26-21(31)16-5-6-17(22)33-16)20(30)27-12-3-4-15(13(9-12)19(23)24)28-7-8-32-11-18(28)29/h3-6,9,14,19,25H,2,7-8,10-11H2,1H3,(H,26,31)(H,27,30)/t14-/m0/s1
• InChIKey: IBYBXQVGRKYNLU-AWEZNQCLSA-N
• XLogP: 3.05
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide (CID 90824377) is 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide is CCN[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1.

What is the InChIKey of 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is IBYBXQVGRKYNLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClF2N4O4S/c1-2-25-14(10-26-21(31)16-5-6-17(22)33-16)20(30)27-12-3-4-15(13(9-12)19(23)24)28-7-8-32-11-18(28)29/h3-6,9,14,19,25H,2,7-8,10-11H2,1H3,(H,26,31)(H,27,30)/t14-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(ethylamino)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90824377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).