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

C22H22O4S2 — CID 137404721

IUPACethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cc1O
InChIInChI=1S/C22H22O4S2/c1-4-25-21(24)17-9-7-16(14-19(17)23)6-5-15-8-10-20-18(13-15)22(27-2,28-3)11-12-26-20/h7-10,13-14,23H,4,11-12H2,1-3H3
InChIKeyQLYGTJUEFBCIPC-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.63
Rot. Bonds4

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

ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate (PubChem CID 137404721) has the molecular formula C22H22O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate
PubChem CID137404721
Molecular FormulaC22H22O4S2
Molecular Weight414.55 g/mol
Exact Mass414.10
IUPAC Nameethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cc1O
InChIInChI=1S/C22H22O4S2/c1-4-25-21(24)17-9-7-16(14-19(17)23)6-5-15-8-10-20-18(13-15)22(27-2,28-3)11-12-26-20/h7-10,13-14,23H,4,11-12H2,1-3H3
InChIKeyQLYGTJUEFBCIPC-UHFFFAOYSA-N
XLogP4.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 137404701
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate
CID 137404744
ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate
CID 137404743
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
CID 137404696
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
CID 57210672
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
CID 57074270
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
5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrazine-2-carboxylic acid
CID 137404699
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate (CID 137404721) is ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cc1O.
What is the InChIKey of ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate?
The InChIKey is QLYGTJUEFBCIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S2/c1-4-25-21(24)17-9-7-16(14-19(17)23)6-5-15-8-10-20-18(13-15)22(27-2,28-3)11-12-26-20/h7-10,13-14,23H,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-hydroxybenzoate?
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate has a molecular weight of 414.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxybenzoate is sourced from PubChem (CID 137404721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).