5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

C21H23ClF2N4O4S — CID 90948345

About 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 90948345) has the molecular formula C21H23ClF2N4O4S and a molecular weight of 500.96 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 90948345
• Molecular Formula: C21H23ClF2N4O4S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.11
• IUPAC Name: 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CN(CC(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
• InChI: InChI=1S/C21H23ClF2N4O4S/c1-27(11-18(23)24)15(10-25-21(31)16-6-7-17(22)33-16)20(30)26-13-2-4-14(5-3-13)28-8-9-32-12-19(28)29/h2-7,15,18H,8-12H2,1H3,(H,25,31)(H,26,30)/t15-/m1/s1
• InChIKey: UVVMZLHJGOVPEI-OAHLLOKOSA-N
• XLogP: 2.70
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 90948345) is 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is CN(CC(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.

What is the InChIKey of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is UVVMZLHJGOVPEI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClF2N4O4S/c1-27(11-18(23)24)15(10-25-21(31)16-6-7-17(22)33-16)20(30)26-13-2-4-14(5-3-13)28-8-9-32-12-19(28)29/h2-7,15,18H,8-12H2,1H3,(H,25,31)(H,26,30)/t15-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 2.70, 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-[2,2-difluoroethyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 90948345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).