ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate

C25H30N2O3S3 — CID 57024974

IUPACethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2SC)OCCC3(SC)SC)nn1
InChIInChI=1S/C25H30N2O3S3/c1-5-29-24(28)9-7-6-8-19-12-13-20(27-26-19)11-10-18-16-21-22(17-23(18)31-2)30-15-14-25(21,32-3)33-4/h12-13,16-17H,5-9,14-15H2,1-4H3
InChIKeyNLTPUJCQRIUVII-UHFFFAOYSA-N
MW502.73 g/mol
LogP5.54
Rot. Bonds9

About ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate

ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate (PubChem CID 57024974) has the molecular formula C25H30N2O3S3 and a molecular weight of 502.73 g/mol. Its IUPAC name is ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate
PubChem CID57024974
Molecular FormulaC25H30N2O3S3
Molecular Weight502.73 g/mol
Exact Mass502.14
IUPAC Nameethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2SC)OCCC3(SC)SC)nn1
InChIInChI=1S/C25H30N2O3S3/c1-5-29-24(28)9-7-6-8-19-12-13-20(27-26-19)11-10-18-16-21-22(17-23(18)31-2)30-15-14-25(21,32-3)33-4/h12-13,16-17H,5-9,14-15H2,1-4H3
InChIKeyNLTPUJCQRIUVII-UHFFFAOYSA-N
XLogP5.54
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate?
The IUPAC name of ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate (CID 57024974) is ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate is CCOC(=O)CCCCc1ccc(C#Cc2cc3c(cc2SC)OCCC3(SC)SC)nn1.
What is the InChIKey of ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate?
The InChIKey is NLTPUJCQRIUVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S3/c1-5-29-24(28)9-7-6-8-19-12-13-20(27-26-19)11-10-18-16-21-22(17-23(18)31-2)30-15-14-25(21,32-3)33-4/h12-13,16-17H,5-9,14-15H2,1-4H3.
What are the key properties of ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate?
ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate has a molecular weight of 502.73 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate is sourced from PubChem (CID 57024974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).