[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

C26H25NO3S — CID 159528986

IUPAC[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(CCN)cc2)c(C)c1
InChIInChI=1S/C26H25NO3S/c1-15-12-16(2)23(17(3)13-15)24(29)26-25(21-9-6-19(28)14-22(21)31-26)30-20-7-4-18(5-8-20)10-11-27/h4-9,12-14,28H,10-11,27H2,1-3H3
InChIKeyRMFSPPSTGOWSFW-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.06
Rot. Bonds6

About [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 159528986) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID159528986
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(CCN)cc2)c(C)c1
InChIInChI=1S/C26H25NO3S/c1-15-12-16(2)23(17(3)13-15)24(29)26-25(21-9-6-19(28)14-22(21)31-26)30-20-7-4-18(5-8-20)10-11-27/h4-9,12-14,28H,10-11,27H2,1-3H3
InChIKeyRMFSPPSTGOWSFW-UHFFFAOYSA-N
XLogP6.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 162020954
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
(4-chloro-2,6-dimethylphenyl)-[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 160859887
[3-[4-[(3-cyclopropylpyrrolidin-1-yl)methoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 161272392
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane
CID 157249550
[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 137488572
(E)-3-[2-fluoro-4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129224172
[3-[4-(1-cyclopropylazetidin-3-yl)oxyphenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 139408845
[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528989
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221104

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (CID 159528986) is [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(CCN)cc2)c(C)c1.
What is the InChIKey of [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is RMFSPPSTGOWSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-15-12-16(2)23(17(3)13-15)24(29)26-25(21-9-6-19(28)14-22(21)31-26)30-20-7-4-18(5-8-20)10-11-27/h4-9,12-14,28H,10-11,27H2,1-3H3.
What are the key properties of [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 431.56 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 159528986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).