N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine

C27H26N4OS2 — CID 71524978

IUPACN,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine
SMILESCSc1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12
InChIInChI=1S/C27H26N4OS2/c1-31(2)14-15-32-21-7-4-19(5-8-21)27-29-25(18-10-12-28-13-11-18)26(30-27)20-6-9-22-23(16-20)34-17-24(22)33-3/h4-13,16-17H,14-15H2,1-3H3,(H,29,30)
InChIKeyRZBUGBWUBPWOHK-UHFFFAOYSA-N
MW486.67 g/mol
LogP6.68
Rot. Bonds8

About N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine (PubChem CID 71524978) has the molecular formula C27H26N4OS2 and a molecular weight of 486.67 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine
PubChem CID71524978
Molecular FormulaC27H26N4OS2
Molecular Weight486.67 g/mol
Exact Mass486.15
IUPAC NameN,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine
SMILESCSc1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12
InChIInChI=1S/C27H26N4OS2/c1-31(2)14-15-32-21-7-4-19(5-8-21)27-29-25(18-10-12-28-13-11-18)26(30-27)20-6-9-22-23(16-20)34-17-24(22)33-3/h4-13,16-17H,14-15H2,1-3H3,(H,29,30)
InChIKeyRZBUGBWUBPWOHK-UHFFFAOYSA-N
XLogP6.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine (CID 71524978) is N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine is CSc1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12.
What is the InChIKey of N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
The InChIKey is RZBUGBWUBPWOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS2/c1-31(2)14-15-32-21-7-4-19(5-8-21)27-29-25(18-10-12-28-13-11-18)26(30-27)20-6-9-22-23(16-20)34-17-24(22)33-3/h4-13,16-17H,14-15H2,1-3H3,(H,29,30).
What are the key properties of N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine has a molecular weight of 486.67 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[4-(3-methylsulfanyl-1-benzothiophen-6-yl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenoxy]ethanamine is sourced from PubChem (CID 71524978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).