2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide

C29H30N2O4S — CID 22462746

IUPAC2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide
SMILESCOc1cc(Cc2c(-c3ccc(OCC(N)=O)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C29H30N2O4S/c1-34-26-15-19(4-5-21(26)17-31-12-2-3-13-31)14-25-24-11-8-22(32)16-27(24)36-29(25)20-6-9-23(10-7-20)35-18-28(30)33/h4-11,15-16,32H,2-3,12-14,17-18H2,1H3,(H2,30,33)
InChIKeyBABJWTQQBDRDEA-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.33
Rot. Bonds9

About 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide

2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide (PubChem CID 22462746) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide
PubChem CID22462746
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide
SMILESCOc1cc(Cc2c(-c3ccc(OCC(N)=O)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C29H30N2O4S/c1-34-26-15-19(4-5-21(26)17-31-12-2-3-13-31)14-25-24-11-8-22(32)16-27(24)36-29(25)20-6-9-23(10-7-20)35-18-28(30)33/h4-11,15-16,32H,2-3,12-14,17-18H2,1H3,(H2,30,33)
InChIKeyBABJWTQQBDRDEA-UHFFFAOYSA-N
XLogP5.33
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
methyl 5-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-propan-2-yloxy-1-benzothiophen-2-yl]-2-(2-pyrrolidin-1-ylethoxy)benzoate;dihydrochloride
CID 22994349
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 160791616
3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 10077902
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183023
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21183008
3-[[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 18397508

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide?
The IUPAC name of 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide (CID 22462746) is 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide is COc1cc(Cc2c(-c3ccc(OCC(N)=O)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide?
The InChIKey is BABJWTQQBDRDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-34-26-15-19(4-5-21(26)17-31-12-2-3-13-31)14-25-24-11-8-22(32)16-27(24)36-29(25)20-6-9-23(10-7-20)35-18-28(30)33/h4-11,15-16,32H,2-3,12-14,17-18H2,1H3,(H2,30,33).
What are the key properties of 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide?
2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide has a molecular weight of 502.64 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide is sourced from PubChem (CID 22462746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).