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

C24H25NO4S2 — CID 137404701

IUPACethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cc1NC(C)=O
InChIInChI=1S/C24H25NO4S2/c1-5-28-23(27)19-10-8-18(15-21(19)25-16(2)26)7-6-17-9-11-22-20(14-17)24(30-3,31-4)12-13-29-22/h8-11,14-15H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyNXBIBOOGLGFZPT-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.88
Rot. Bonds5

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

ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate (PubChem CID 137404701) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
PubChem CID137404701
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Nameethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cc1NC(C)=O
InChIInChI=1S/C24H25NO4S2/c1-5-28-23(27)19-10-8-18(15-21(19)25-16(2)26)7-6-17-9-11-22-20(14-17)24(30-3,31-4)12-13-29-22/h8-11,14-15H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyNXBIBOOGLGFZPT-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.88
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]-2-hydroxybenzoate
CID 137404721
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-[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
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
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 2-[[2-(methylamino)-4-(2-phenylethynyl)benzoyl]amino]benzoate
CID 139801262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
The IUPAC name of ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate (CID 137404701) is ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate.
What is the SMILES notation for ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
The canonical SMILES for ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
The InChIKey is NXBIBOOGLGFZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S2/c1-5-28-23(27)19-10-8-18(15-21(19)25-16(2)26)7-6-17-9-11-22-20(14-17)24(30-3,31-4)12-13-29-22/h8-11,14-15H,5,12-13H2,1-4H3,(H,25,26).
What are the key properties of ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate?
ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate has a molecular weight of 455.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate is sourced from PubChem (CID 137404701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).