N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide

C18H18ClFN4O4S — CID 91310027

About N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide

N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 91310027) has the molecular formula C18H18ClFN4O4S and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 91310027
• Molecular Formula: C18H18ClFN4O4S
• Molecular Weight: 440.88 g/mol
• Exact Mass: 440.07
• IUPAC Name: N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• SMILES: N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1
• InChI: InChI=1S/C18H18ClFN4O4S/c19-15-4-3-14(29-15)18(27)22-8-12(21)17(26)23-10-1-2-13(11(20)7-10)24-5-6-28-9-16(24)25/h1-4,7,12H,5-6,8-9,21H2,(H,22,27)(H,23,26)/t12-/m0/s1
• InChIKey: BXPSZMQTWUHQSN-LBPRGKRZSA-N
• XLogP: 1.60
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.88
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (CID 91310027) is N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

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

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

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

The InChIKey is BXPSZMQTWUHQSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClFN4O4S/c19-15-4-3-14(29-15)18(27)22-8-12(21)17(26)23-10-1-2-13(11(20)7-10)24-5-6-28-9-16(24)25/h1-4,7,12H,5-6,8-9,21H2,(H,22,27)(H,23,26)/t12-/m0/s1.

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

N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 440.88 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-amino-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91310027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).