2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate

C18H25NO3S — CID 3457188

IUPAC2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCCN(CC)CCSCCOC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C18H25NO3S/c1-4-19(5-2)10-12-23-13-11-21-18(20)17-14(3)15-8-6-7-9-16(15)22-17/h6-9H,4-5,10-13H2,1-3H3
InChIKeyZHOUNJWMHBQVBN-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.97
Rot. Bonds9

About 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate

2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3457188) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate
PubChem CID3457188
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate
SMILESCCN(CC)CCSCCOC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C18H25NO3S/c1-4-19(5-2)10-12-23-13-11-21-18(20)17-14(3)15-8-6-7-9-16(15)22-17/h6-9H,4-5,10-13H2,1-3H3
InChIKeyZHOUNJWMHBQVBN-UHFFFAOYSA-N
XLogP3.97
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate (CID 3457188) is 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate is CCN(CC)CCSCCOC(=O)c1oc2ccccc2c1C.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZHOUNJWMHBQVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-19(5-2)10-12-23-13-11-21-18(20)17-14(3)15-8-6-7-9-16(15)22-17/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate?
2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3457188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).