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

C18H26ClNO3S — CID 45127780

IUPAC2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCN(CC)CCSCCOC(=O)c1oc2ccccc2c1C.Cl
InChIInChI=1S/C18H25NO3S.ClH/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;1H
InChIKeyUKRNNQFHMOGLJE-UHFFFAOYSA-N
MW371.93 g/mol
LogP4.39
Rot. Bonds9

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

2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 45127780) has the molecular formula C18H26ClNO3S and a molecular weight of 371.93 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID45127780
Molecular FormulaC18H26ClNO3S
Molecular Weight371.93 g/mol
Exact Mass371.13
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCN(CC)CCSCCOC(=O)c1oc2ccccc2c1C.Cl
InChIInChI=1S/C18H25NO3S.ClH/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;1H
InChIKeyUKRNNQFHMOGLJE-UHFFFAOYSA-N
XLogP4.39
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 54.39
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;hydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride (CID 45127780) is 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride is CCN(CC)CCSCCOC(=O)c1oc2ccccc2c1C.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is UKRNNQFHMOGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S.ClH/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;1H.
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride?
2-[2-(diethylamino)ethylsulfanyl]ethyl 3-methyl-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 371.93 g/mol, XLogP of 4.39, 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;hydrochloride is sourced from PubChem (CID 45127780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).