4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine

C34H40N2O3S — CID 21182673

IUPAC4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
SMILESCOc1ccc2c(Cc3ccc(CN4CCOCC4)c(C)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C34H40N2O3S/c1-25-21-26(5-6-28(25)24-36-15-18-38-19-16-36)22-32-31-12-11-30(37-2)23-33(31)40-34(32)27-7-9-29(10-8-27)39-20-17-35-13-3-4-14-35/h5-12,21,23H,3-4,13-20,22,24H2,1-2H3
InChIKeyGBXXAVCMDVCMKQ-UHFFFAOYSA-N
MW556.77 g/mol
LogP6.78
Rot. Bonds10

About 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine

4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine (PubChem CID 21182673) has the molecular formula C34H40N2O3S and a molecular weight of 556.77 g/mol. Its IUPAC name is 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
PubChem CID21182673
Molecular FormulaC34H40N2O3S
Molecular Weight556.77 g/mol
Exact Mass556.28
IUPAC Name4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
SMILESCOc1ccc2c(Cc3ccc(CN4CCOCC4)c(C)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
InChIInChI=1S/C34H40N2O3S/c1-25-21-26(5-6-28(25)24-36-15-18-38-19-16-36)22-32-31-12-11-30(37-2)23-33(31)40-34(32)27-7-9-29(10-8-27)39-20-17-35-13-3-4-14-35/h5-12,21,23H,3-4,13-20,22,24H2,1-2H3
InChIKeyGBXXAVCMDVCMKQ-UHFFFAOYSA-N
XLogP6.78
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183011
2-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 21182944
4-[[4-[6-methoxy-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]methyl]morpholine
CID 70093799
1-[2-[4-[6-methoxy-3-[[3-methyl-4-(2-pyrrolidin-1-ylethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidine
CID 54427499
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
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
1-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-2-(methoxymethyl)pyrrolidine
CID 21183015
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183023
1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one
CID 21336651
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine (CID 21182673) is 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine is COc1ccc2c(Cc3ccc(CN4CCOCC4)c(C)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1.
What is the InChIKey of 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine?
The InChIKey is GBXXAVCMDVCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3S/c1-25-21-26(5-6-28(25)24-36-15-18-38-19-16-36)22-32-31-12-11-30(37-2)23-33(31)40-34(32)27-7-9-29(10-8-27)39-20-17-35-13-3-4-14-35/h5-12,21,23H,3-4,13-20,22,24H2,1-2H3.
What are the key properties of 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine?
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine has a molecular weight of 556.77 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine is sourced from PubChem (CID 21182673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).