2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid

C26H33N5O6S — CID 142735016

IUPAC2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid
SMILESCCO/N=C1\CCCc2cc(OCCCCCN3C=CN(c4ccnc(N)c4)S3(C(=O)O)C(=O)O)ccc21
InChIInChI=1S/C26H33N5O6S/c1-2-37-29-23-8-6-7-19-17-21(9-10-22(19)23)36-16-5-3-4-13-30-14-15-31(20-11-12-28-24(27)18-20)38(30,25(32)33)26(34)35/h9-12,14-15,17-18H,2-8,13,16H2,1H3,(H2,27,28)(H,32,33)(H,34,35)/b29-23+
InChIKeyCIEPRJKZMLWXIO-BYNJWEBRSA-N
MW543.65 g/mol
LogP5.57
Rot. Bonds10

About 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid

2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid (PubChem CID 142735016) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid
PubChem CID142735016
Molecular FormulaC26H33N5O6S
Molecular Weight543.65 g/mol
Exact Mass543.22
IUPAC Name2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid
SMILESCCO/N=C1\CCCc2cc(OCCCCCN3C=CN(c4ccnc(N)c4)S3(C(=O)O)C(=O)O)ccc21
InChIInChI=1S/C26H33N5O6S/c1-2-37-29-23-8-6-7-19-17-21(9-10-22(19)23)36-16-5-3-4-13-30-14-15-31(20-11-12-28-24(27)18-20)38(30,25(32)33)26(34)35/h9-12,14-15,17-18H,2-8,13,16H2,1H3,(H2,27,28)(H,32,33)(H,34,35)/b29-23+
InChIKeyCIEPRJKZMLWXIO-BYNJWEBRSA-N
XLogP5.57
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
The IUPAC name of 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid (CID 142735016) is 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid.
What is the SMILES notation for 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
The canonical SMILES for 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid is CCO/N=C1\CCCc2cc(OCCCCCN3C=CN(c4ccnc(N)c4)S3(C(=O)O)C(=O)O)ccc21.
What is the InChIKey of 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
The InChIKey is CIEPRJKZMLWXIO-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H33N5O6S/c1-2-37-29-23-8-6-7-19-17-21(9-10-22(19)23)36-16-5-3-4-13-30-14-15-31(20-11-12-28-24(27)18-20)38(30,25(32)33)26(34)35/h9-12,14-15,17-18H,2-8,13,16H2,1H3,(H2,27,28)(H,32,33)(H,34,35)/b29-23+.
What are the key properties of 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid?
2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-pyridinyl)-5-[5-[[(5E)-5-ethoxyimino-7,8-dihydro-6H-naphthalen-2-yl]oxy]pentyl]-1,2,5-thiadiazole-1,1-dicarboxylic acid is sourced from PubChem (CID 142735016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).