ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate

C21H22O3S3 — CID 57074270

IUPACethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)s1
InChIInChI=1S/C21H22O3S3/c1-4-23-20(22)14-17-9-8-16(27-17)7-5-15-6-10-19-18(13-15)21(25-2,26-3)11-12-24-19/h6,8-10,13H,4,11-12,14H2,1-3H3
InChIKeyLRHOBHDYBBCFEI-UHFFFAOYSA-N
MW418.61 g/mol
LogP4.91
Rot. Bonds5

About ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate

ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate (PubChem CID 57074270) has the molecular formula C21H22O3S3 and a molecular weight of 418.61 g/mol. Its IUPAC name is ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
PubChem CID57074270
Molecular FormulaC21H22O3S3
Molecular Weight418.61 g/mol
Exact Mass418.07
IUPAC Nameethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)s1
InChIInChI=1S/C21H22O3S3/c1-4-23-20(22)14-17-9-8-16(27-17)7-5-15-6-10-19-18(13-15)21(25-2,26-3)11-12-24-19/h6,8-10,13H,4,11-12,14H2,1-3H3
InChIKeyLRHOBHDYBBCFEI-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
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'}

Analyze ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate with MolForge

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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-hydroxybenzoate
CID 137404721
ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate
CID 137404743
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 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
CID 137404696
4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
CID 56976791
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
ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57101703
ethyl 2-[4-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]phenyl]acetate
CID 23174303
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]prop-1-ynyl]-2-hydroxybenzoic acid
CID 57210672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate (CID 57074270) is ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate is CCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)s1.
What is the InChIKey of ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate?
The InChIKey is LRHOBHDYBBCFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3S3/c1-4-23-20(22)14-17-9-8-16(27-17)7-5-15-6-10-19-18(13-15)21(25-2,26-3)11-12-24-19/h6,8-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate?
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate has a molecular weight of 418.61 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate is sourced from PubChem (CID 57074270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).