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

C27H25N3O6S — CID 155570707

IUPACbenzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CNC(=O)c1cc2nccc(CO)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H25N3O6S/c31-15-20-11-12-28-21-13-23(37-24(20)21)25(32)29-14-22(26(33)35-16-18-7-3-1-4-8-18)30-27(34)36-17-19-9-5-2-6-10-19/h1-13,22,31H,14-17H2,(H,29,32)(H,30,34)
InChIKeyLMRMOFSUHKPPIF-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.56
Rot. Bonds10

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

benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155570707) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155570707
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Namebenzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(CNC(=O)c1cc2nccc(CO)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H25N3O6S/c31-15-20-11-12-28-21-13-23(37-24(20)21)25(32)29-14-22(26(33)35-16-18-7-3-1-4-8-18)30-27(34)36-17-19-9-5-2-6-10-19/h1-13,22,31H,14-17H2,(H,29,32)(H,30,34)
InChIKeyLMRMOFSUHKPPIF-UHFFFAOYSA-N
XLogP3.56
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate (CID 155570707) is benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(CNC(=O)c1cc2nccc(CO)c2s1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LMRMOFSUHKPPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c31-15-20-11-12-28-21-13-23(37-24(20)21)25(32)29-14-22(26(33)35-16-18-7-3-1-4-8-18)30-27(34)36-17-19-9-5-2-6-10-19/h1-13,22,31H,14-17H2,(H,29,32)(H,30,34).
What are the key properties of benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 519.58 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[7-(hydroxymethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155570707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).