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

C21H22ClFN4O4S — CID 91088097

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

5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91088097) has the molecular formula C21H22ClFN4O4S and a molecular weight of 480.95 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91088097
• Molecular Formula: C21H22ClFN4O4S
• Molecular Weight: 480.95 g/mol
• Exact Mass: 480.10
• IUPAC Name: 5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@H](NC1CC1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F)c1ccc(Cl)s1
• InChI: InChI=1S/C21H22ClFN4O4S/c22-18-6-5-17(32-18)21(30)24-10-16(25-12-1-2-12)20(29)26-15-4-3-13(9-14(15)23)27-7-8-31-11-19(27)28/h3-6,9,12,16,25H,1-2,7-8,10-11H2,(H,24,30)(H,26,29)/t16-/m0/s1
• InChIKey: AKNIQXUFSFYGOH-INIZCTEOSA-N
• XLogP: 2.39
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.95
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91088097) is 5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@H](NC1CC1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F)c1ccc(Cl)s1.

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

The InChIKey is AKNIQXUFSFYGOH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S/c22-18-6-5-17(32-18)21(30)24-10-16(25-12-1-2-12)20(29)26-15-4-3-13(9-14(15)23)27-7-8-31-11-19(27)28/h3-6,9,12,16,25H,1-2,7-8,10-11H2,(H,24,30)(H,26,29)/t16-/m0/s1.

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

5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-(cyclopropylamino)-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91088097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).