methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C21H20FN3O5S — CID 155570680

IUPACmethyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(CNC(=O)c1cc2nccc(CF)c2s1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H20FN3O5S/c1-29-20(27)16(25-21(28)30-12-13-5-3-2-4-6-13)11-24-19(26)17-9-15-18(31-17)14(10-22)7-8-23-15/h2-9,16H,10-12H2,1H3,(H,24,26)(H,25,28)
InChIKeyZZPUDKXXLDEOBF-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.96
Rot. Bonds8

About methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155570680) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155570680
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Namemethyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(CNC(=O)c1cc2nccc(CF)c2s1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H20FN3O5S/c1-29-20(27)16(25-21(28)30-12-13-5-3-2-4-6-13)11-24-19(26)17-9-15-18(31-17)14(10-22)7-8-23-15/h2-9,16H,10-12H2,1H3,(H,24,26)(H,25,28)
InChIKeyZZPUDKXXLDEOBF-UHFFFAOYSA-N
XLogP2.96
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 155570680) is methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(CNC(=O)c1cc2nccc(CF)c2s1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is ZZPUDKXXLDEOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-29-20(27)16(25-21(28)30-12-13-5-3-2-4-6-13)11-24-19(26)17-9-15-18(31-17)14(10-22)7-8-23-15/h2-9,16H,10-12H2,1H3,(H,24,26)(H,25,28).
What are the key properties of methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 445.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-(fluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155570680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).