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

C23H25ClF2N4O5S — CID 91411359

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91411359) has the molecular formula C23H25ClF2N4O5S and a molecular weight of 542.99 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91411359
• Molecular Formula: C23H25ClF2N4O5S
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.12
• IUPAC Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)C(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
• InChI: InChI=1S/C23H25ClF2N4O5S/c1-12(2)21(32)29-16(10-27-23(34)17-5-6-18(24)36-17)22(33)28-15-4-3-13(9-14(15)20(25)26)30-7-8-35-11-19(30)31/h3-6,9,12,16,20H,7-8,10-11H2,1-2H3,(H,27,34)(H,28,33)(H,29,32)/t16-/m0/s1
• InChIKey: ZJLHEIDMZLISRX-INIZCTEOSA-N
• XLogP: 3.21
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
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-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide (CID 91411359) is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-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-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide is CC(C)C(=O)N[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-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is ZJLHEIDMZLISRX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClF2N4O5S/c1-12(2)21(32)29-16(10-27-23(34)17-5-6-18(24)36-17)22(33)28-15-4-3-13(9-14(15)20(25)26)30-7-8-35-11-19(30)31/h3-6,9,12,16,20H,7-8,10-11H2,1-2H3,(H,27,34)(H,28,33)(H,29,32)/t16-/m0/s1.

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 542.99 g/mol, XLogP of 3.21, 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-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-(2-methylpropanoylamino)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91411359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).