ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate

C23H24O3S3 — CID 57101703

IUPACethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
SMILESCCOC(=O)c1cccc(C#Cc2cc3c(cc2SC)OCCC3(SC)SC)c1
InChIInChI=1S/C23H24O3S3/c1-5-25-22(24)18-8-6-7-16(13-18)9-10-17-14-19-20(15-21(17)27-2)26-12-11-23(19,28-3)29-4/h6-8,13-15H,5,11-12H2,1-4H3
InChIKeyVNLVGPNAQAQETI-UHFFFAOYSA-N
MW444.64 g/mol
LogP5.65
Rot. Bonds5

About ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate

ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate (PubChem CID 57101703) has the molecular formula C23H24O3S3 and a molecular weight of 444.64 g/mol. Its IUPAC name is ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
PubChem CID57101703
Molecular FormulaC23H24O3S3
Molecular Weight444.64 g/mol
Exact Mass444.09
IUPAC Nameethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
SMILESCCOC(=O)c1cccc(C#Cc2cc3c(cc2SC)OCCC3(SC)SC)c1
InChIInChI=1S/C23H24O3S3/c1-5-25-22(24)18-8-6-7-16(13-18)9-10-17-14-19-20(15-21(17)27-2)26-12-11-23(19,28-3)29-4/h6-8,13-15H,5,11-12H2,1-4H3
InChIKeyVNLVGPNAQAQETI-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.65
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'}

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Related Compounds

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 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate
CID 137404744
ethyl 5-[6-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyridazin-3-yl]pentanoate
CID 57024974
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
methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
CID 137404719
4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
CID 56976791
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
CID 57074270
ethyl 5-[5-[2-(4,4-diethyl-7-methylsulfanyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]pentanoate
CID 57310004
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
The IUPAC name of ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate (CID 57101703) is ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate is CCOC(=O)c1cccc(C#Cc2cc3c(cc2SC)OCCC3(SC)SC)c1.
What is the InChIKey of ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
The InChIKey is VNLVGPNAQAQETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3S3/c1-5-25-22(24)18-8-6-7-16(13-18)9-10-17-14-19-20(15-21(17)27-2)26-12-11-23(19,28-3)29-4/h6-8,13-15H,5,11-12H2,1-4H3.
What are the key properties of ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate has a molecular weight of 444.64 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate is sourced from PubChem (CID 57101703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).