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

C21H23ClF2N4O4S — CID 90876517

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90876517) has the molecular formula C21H23ClF2N4O4S and a molecular weight of 500.96 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90876517
• Molecular Formula: C21H23ClF2N4O4S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.11
• IUPAC Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CN(C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
• InChI: InChI=1S/C21H23ClF2N4O4S/c1-27(2)15(10-25-21(31)16-5-6-17(22)33-16)20(30)26-14-4-3-12(9-13(14)19(23)24)28-7-8-32-11-18(28)29/h3-6,9,15,19H,7-8,10-11H2,1-2H3,(H,25,31)(H,26,30)/t15-/m0/s1
• InChIKey: IKOVAMAMOUHBJH-HNNXBMFYSA-N
• XLogP: 3.00
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide (CID 90876517) is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide is CN(C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F.

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

The InChIKey is IKOVAMAMOUHBJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O4S/c1-27(2)15(10-25-21(31)16-5-6-17(22)33-16)20(30)26-14-4-3-12(9-13(14)19(23)24)28-7-8-32-11-18(28)29/h3-6,9,15,19H,7-8,10-11H2,1-2H3,(H,25,31)(H,26,30)/t15-/m0/s1.

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(dimethylamino)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90876517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).