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

C26H32ClFN4O4S — CID 91542144

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

5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91542144) has the molecular formula C26H32ClFN4O4S and a molecular weight of 551.08 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91542144
• Molecular Formula: C26H32ClFN4O4S
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.18
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)(C)CN(C1CC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F
• InChI: InChI=1S/C26H32ClFN4O4S/c1-26(2,3)15-32(16-4-5-16)20(13-29-25(35)21-8-9-22(27)37-21)24(34)30-19-7-6-17(12-18(19)28)31-10-11-36-14-23(31)33/h6-9,12,16,20H,4-5,10-11,13-15H2,1-3H3,(H,29,35)(H,30,34)/t20-/m1/s1
• InChIKey: PVHVZGQZPDZUML-HXUWFJFHSA-N
• XLogP: 4.15
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.08
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91542144) is 5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)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-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CC(C)(C)CN(C1CC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1F.

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

The InChIKey is PVHVZGQZPDZUML-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32ClFN4O4S/c1-26(2,3)15-32(16-4-5-16)20(13-29-25(35)21-8-9-22(27)37-21)24(34)30-19-7-6-17(12-18(19)28)31-10-11-36-14-23(31)33/h6-9,12,16,20H,4-5,10-11,13-15H2,1-3H3,(H,29,35)(H,30,34)/t20-/m1/s1.

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

5-chloro-N-[(2R)-2-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 551.08 g/mol, XLogP of 4.15, 9 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-[cyclopropyl(2,2-dimethylpropyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91542144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).