N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine

C24H29NOS2 — CID 24936093

IUPACN,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C(c2ccc(SC)cc2)c2cccs2)cc1
InChIInChI=1S/C24H29NOS2/c1-4-25(5-2)16-17-26-21-12-8-19(9-13-21)24(23-7-6-18-28-23)20-10-14-22(27-3)15-11-20/h6-15,18,24H,4-5,16-17H2,1-3H3
InChIKeyNQEHVQHWIQYOFW-UHFFFAOYSA-N
MW411.64 g/mol
LogP6.37
Rot. Bonds10

About N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine

N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine (PubChem CID 24936093) has the molecular formula C24H29NOS2 and a molecular weight of 411.64 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine
PubChem CID24936093
Molecular FormulaC24H29NOS2
Molecular Weight411.64 g/mol
Exact Mass411.17
IUPAC NameN,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C(c2ccc(SC)cc2)c2cccs2)cc1
InChIInChI=1S/C24H29NOS2/c1-4-25(5-2)16-17-26-21-12-8-19(9-13-21)24(23-7-6-18-28-23)20-10-14-22(27-3)15-11-20/h6-15,18,24H,4-5,16-17H2,1-3H3
InChIKeyNQEHVQHWIQYOFW-UHFFFAOYSA-N
XLogP6.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.64
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine (CID 24936093) is N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(C(c2ccc(SC)cc2)c2cccs2)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
The InChIKey is NQEHVQHWIQYOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NOS2/c1-4-25(5-2)16-17-26-21-12-8-19(9-13-21)24(23-7-6-18-28-23)20-10-14-22(27-3)15-11-20/h6-15,18,24H,4-5,16-17H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine has a molecular weight of 411.64 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(4-methylsulfanylphenyl)-thiophen-2-ylmethyl]phenoxy]ethanamine is sourced from PubChem (CID 24936093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).