benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

C27H23F2N3O5S — CID 155760359

IUPACbenzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](CNC(=O)c1cc2nccc(C(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H23F2N3O5S/c28-24(29)19-11-12-30-20-13-22(38-23(19)20)25(33)31-14-21(26(34)36-15-17-7-3-1-4-8-17)32-27(35)37-16-18-9-5-2-6-10-18/h1-13,21,24H,14-16H2,(H,31,33)(H,32,35)/t21-/m1/s1
InChIKeyOXPUYFKKYZOUAA-OAQYLSRUSA-N
MW539.56 g/mol
LogP5.00
Rot. Bonds10

About benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155760359) has the molecular formula C27H23F2N3O5S and a molecular weight of 539.56 g/mol. Its IUPAC name is benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155760359
Molecular FormulaC27H23F2N3O5S
Molecular Weight539.56 g/mol
Exact Mass539.13
IUPAC Namebenzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](CNC(=O)c1cc2nccc(C(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H23F2N3O5S/c28-24(29)19-11-12-30-20-13-22(38-23(19)20)25(33)31-14-21(26(34)36-15-17-7-3-1-4-8-17)32-27(35)37-16-18-9-5-2-6-10-18/h1-13,21,24H,14-16H2,(H,31,33)(H,32,35)/t21-/m1/s1
InChIKeyOXPUYFKKYZOUAA-OAQYLSRUSA-N
XLogP5.00
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 155760359) is benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](CNC(=O)c1cc2nccc(C(F)F)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is OXPUYFKKYZOUAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H23F2N3O5S/c28-24(29)19-11-12-30-20-13-22(38-23(19)20)25(33)31-14-21(26(34)36-15-17-7-3-1-4-8-17)32-27(35)37-16-18-9-5-2-6-10-18/h1-13,21,24H,14-16H2,(H,31,33)(H,32,35)/t21-/m1/s1.
What are the key properties of benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 539.56 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-[[7-(difluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155760359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).