ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate

C22H20F2O3S2 — CID 137404744

IUPACethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(F)c1F
InChIInChI=1S/C22H20F2O3S2/c1-4-26-21(25)16-9-8-15(19(23)20(16)24)7-5-14-6-10-18-17(13-14)22(28-2,29-3)11-12-27-18/h6,8-10,13H,4,11-12H2,1-3H3
InChIKeyHZTMVAYBVICQJK-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.20
Rot. Bonds4

About ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate

ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate (PubChem CID 137404744) has the molecular formula C22H20F2O3S2 and a molecular weight of 434.53 g/mol. Its IUPAC name is ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate
PubChem CID137404744
Molecular FormulaC22H20F2O3S2
Molecular Weight434.53 g/mol
Exact Mass434.08
IUPAC Nameethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(F)c1F
InChIInChI=1S/C22H20F2O3S2/c1-4-26-21(25)16-9-8-15(19(23)20(16)24)7-5-14-6-10-18-17(13-14)22(28-2,29-3)11-12-27-18/h6,8-10,13H,4,11-12H2,1-3H3
InChIKeyHZTMVAYBVICQJK-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate with MolForge

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Related Compounds

ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate
CID 137404721
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
CID 137404696
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57172062
ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 137404701
ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate
CID 137404743
4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
CID 56976791
ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57101703
methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
CID 137404719
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
CID 57074270
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
CID 57210672
5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrazine-2-carboxylic acid
CID 137404699
ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate
CID 57024974

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate?
The IUPAC name of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate (CID 137404744) is ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate.
What is the SMILES notation for ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate?
The canonical SMILES for ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(F)c1F.
What is the InChIKey of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate?
The InChIKey is HZTMVAYBVICQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O3S2/c1-4-26-21(25)16-9-8-15(19(23)20(16)24)7-5-14-6-10-18-17(13-14)22(28-2,29-3)11-12-27-18/h6,8-10,13H,4,11-12H2,1-3H3.
What are the key properties of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate?
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate has a molecular weight of 434.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate is sourced from PubChem (CID 137404744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).