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

C23H28ClFN4O4S — CID 90718637

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

5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90718637) has the molecular formula C23H28ClFN4O4S and a molecular weight of 511.02 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90718637
• Molecular Formula: C23H28ClFN4O4S
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.15
• IUPAC Name: 5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CC(C)CN(C)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
• InChI: InChI=1S/C23H28ClFN4O4S/c1-14(2)12-28(3)18(11-26-23(32)19-6-7-20(24)34-19)22(31)27-15-4-5-17(16(25)10-15)29-8-9-33-13-21(29)30/h4-7,10,14,18H,8-9,11-13H2,1-3H3,(H,26,32)(H,27,31)/t18-/m1/s1
• InChIKey: KTZGGBBJGSBQEV-GOSISDBHSA-N
• XLogP: 3.23
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide (CID 90718637) is 5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide is CC(C)CN(C)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1.

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

The InChIKey is KTZGGBBJGSBQEV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28ClFN4O4S/c1-14(2)12-28(3)18(11-26-23(32)19-6-7-20(24)34-19)22(31)27-15-4-5-17(16(25)10-15)29-8-9-33-13-21(29)30/h4-7,10,14,18H,8-9,11-13H2,1-3H3,(H,26,32)(H,27,31)/t18-/m1/s1.

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

5-chloro-N-[(2R)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 511.02 g/mol, XLogP of 3.23, 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)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2-methylpropyl)amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90718637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).