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

C22H21FO3S2 — CID 137404696

IUPACethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(F)c1
InChIInChI=1S/C22H21FO3S2/c1-4-25-21(24)17-9-8-16(19(23)14-17)7-5-15-6-10-20-18(13-15)22(27-2,28-3)11-12-26-20/h6,8-10,13-14H,4,11-12H2,1-3H3
InChIKeyIPFAQMIFRKSUGG-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.06
Rot. Bonds4

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

ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate (PubChem CID 137404696) has the molecular formula C22H21FO3S2 and a molecular weight of 416.54 g/mol. Its IUPAC name is ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
PubChem CID137404696
Molecular FormulaC22H21FO3S2
Molecular Weight416.54 g/mol
Exact Mass416.09
IUPAC Nameethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(F)c1
InChIInChI=1S/C22H21FO3S2/c1-4-25-21(24)17-9-8-16(19(23)14-17)7-5-15-6-10-20-18(13-15)22(27-2,28-3)11-12-26-20/h6,8-10,13-14H,4,11-12H2,1-3H3
InChIKeyIPFAQMIFRKSUGG-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.06
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'}

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Related Compounds

ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57172062
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate
CID 137404744
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate
CID 137404721
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 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 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 137404701
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
CID 57074270
5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrazine-2-carboxylic acid
CID 137404699
ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate (CID 137404696) is ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)c(F)c1.
What is the InChIKey of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate?
The InChIKey is IPFAQMIFRKSUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3S2/c1-4-25-21(24)17-9-8-16(19(23)14-17)7-5-15-6-10-20-18(13-15)22(27-2,28-3)11-12-26-20/h6,8-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate?
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate has a molecular weight of 416.54 g/mol, XLogP of 5.06, 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]-3-fluorobenzoate is sourced from PubChem (CID 137404696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).