5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C24H30ClFN4O4S — CID 91555445

About 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91555445) has the molecular formula C24H30ClFN4O4S and a molecular weight of 525.05 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91555445
• Molecular Formula: C24H30ClFN4O4S
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.17
• IUPAC Name: 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CCN(CC(C)C)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
• InChI: InChI=1S/C24H30ClFN4O4S/c1-4-29(13-15(2)3)19(12-27-24(33)20-7-8-21(25)35-20)23(32)28-18-6-5-16(11-17(18)26)30-9-10-34-14-22(30)31/h5-8,11,15,19H,4,9-10,12-14H2,1-3H3,(H,27,33)(H,28,32)/t19-/m1/s1
• InChIKey: DKOZPTRHFDJARM-LJQANCHMSA-N
• XLogP: 3.62
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91555445) is 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CCN(CC(C)C)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F.

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

The InChIKey is DKOZPTRHFDJARM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30ClFN4O4S/c1-4-29(13-15(2)3)19(12-27-24(33)20-7-8-21(25)35-20)23(32)28-18-6-5-16(11-17(18)26)30-9-10-34-14-22(30)31/h5-8,11,15,19H,4,9-10,12-14H2,1-3H3,(H,27,33)(H,28,32)/t19-/m1/s1.

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

5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[ethyl(2-methylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91555445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).