ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

C22H22FN3O5S — CID 140935660

About ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935660) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• PubChem CID: 140935660
• Molecular Formula: C22H22FN3O5S
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.13
• IUPAC Name: ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1ccc(-c2cccc(F)c2)s1
• InChI: InChI=1S/C22H22FN3O5S/c1-3-31-19(28)12-15(18-8-7-17(32-18)13-5-4-6-14(23)11-13)24-22(30)25-20-16(27)9-10-26(2)21(20)29/h4-11,15,27H,3,12H2,1-2H3,(H2,24,25,30)/t15-/m0/s1
• InChIKey: XSNLFILOEUGPTM-HNNXBMFYSA-N
• XLogP: 3.77
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The IUPAC name of ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935660) is ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

What is the SMILES notation for ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The canonical SMILES for ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1ccc(-c2cccc(F)c2)s1.

What is the InChIKey of ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

The InChIKey is XSNLFILOEUGPTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-3-31-19(28)12-15(18-8-7-17(32-18)13-5-4-6-14(23)11-13)24-22(30)25-20-16(27)9-10-26(2)21(20)29/h4-11,15,27H,3,12H2,1-2H3,(H2,24,25,30)/t15-/m0/s1.

What are the key properties of ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?

ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 459.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).