ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate

C24H27NO3S — CID 174520672

IUPACethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate
SMILESCCOC(=O)C(C#Cc1cc2c(cc1SCC)OCCC2(C)C)c1cccnc1
InChIInChI=1S/C24H27NO3S/c1-5-27-23(26)19(18-8-7-12-25-16-18)10-9-17-14-20-21(15-22(17)29-6-2)28-13-11-24(20,3)4/h7-8,12,14-16,19H,5-6,11,13H2,1-4H3
InChIKeyBWZRHOYRQGMFBJ-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.95
Rot. Bonds5

About ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate

ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate (PubChem CID 174520672) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate
PubChem CID174520672
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Nameethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate
SMILESCCOC(=O)C(C#Cc1cc2c(cc1SCC)OCCC2(C)C)c1cccnc1
InChIInChI=1S/C24H27NO3S/c1-5-27-23(26)19(18-8-7-12-25-16-18)10-9-17-14-20-21(15-22(17)29-6-2)28-13-11-24(20,3)4/h7-8,12,14-16,19H,5-6,11,13H2,1-4H3
InChIKeyBWZRHOYRQGMFBJ-UHFFFAOYSA-N
XLogP4.95
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate with MolForge

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Related Compounds

ethyl 5-[5-[2-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 57120021
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
CID 57175453
ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
ethyl 3-[6-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]-3-pyridinyl]propanoate
CID 19975606
3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]-1-pyridin-3-ylprop-2-yn-1-ol
CID 87075590
ethyl 5-[5-[2-(4,4,7-trimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrazin-2-yl]pentanoate
CID 19975539
ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57101703
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
2-[5-[2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetic acid
CID 18961774
ethyl 4-[(R)-cyano(pyridin-3-yl)methyl]piperidine-1-carboxylate
CID 129362508
ethyl 3-pyridin-3-ylpentanoate
CID 171747994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate?
The IUPAC name of ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate (CID 174520672) is ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate.
What is the SMILES notation for ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate?
The canonical SMILES for ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate is CCOC(=O)C(C#Cc1cc2c(cc1SCC)OCCC2(C)C)c1cccnc1.
What is the InChIKey of ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate?
The InChIKey is BWZRHOYRQGMFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-5-27-23(26)19(18-8-7-12-25-16-18)10-9-17-14-20-21(15-22(17)29-6-2)28-13-11-24(20,3)4/h7-8,12,14-16,19H,5-6,11,13H2,1-4H3.
What are the key properties of ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate?
ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate has a molecular weight of 409.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-ethylsulfanyl-4,4-dimethyl-2,3-dihydrochromen-6-yl)-2-pyridin-3-ylbut-3-ynoate is sourced from PubChem (CID 174520672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).