[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone

C41H44N2O5S — CID 54213772

IUPAC[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)c2c(-c3ccc(CCN4CCC[C@H]4CO)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1
InChIInChI=1S/C41H44N2O5S/c1-46-37-24-32(13-14-33(37)26-42-20-22-47-23-21-42)40(45)39-36-16-15-35(48-28-30-6-3-2-4-7-30)25-38(36)49-41(39)31-11-9-29(10-12-31)17-19-43-18-5-8-34(43)27-44/h2-4,6-7,9-16,24-25,34,44H,5,8,17-23,26-28H2,1H3/t34-/m0/s1
InChIKeyPXSDLSRUDGLHLF-UMSFTDKQSA-N
MW676.88 g/mol
LogP7.22
Rot. Bonds13

About [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone

[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone (PubChem CID 54213772) has the molecular formula C41H44N2O5S and a molecular weight of 676.88 g/mol. Its IUPAC name is [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone
PubChem CID54213772
Molecular FormulaC41H44N2O5S
Molecular Weight676.88 g/mol
Exact Mass676.30
IUPAC Name[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone
SMILESCOc1cc(C(=O)c2c(-c3ccc(CCN4CCC[C@H]4CO)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1
InChIInChI=1S/C41H44N2O5S/c1-46-37-24-32(13-14-33(37)26-42-20-22-47-23-21-42)40(45)39-36-16-15-35(48-28-30-6-3-2-4-7-30)25-38(36)49-41(39)31-11-9-29(10-12-31)17-19-43-18-5-8-34(43)27-44/h2-4,6-7,9-16,24-25,34,44H,5,8,17-23,26-28H2,1H3/t34-/m0/s1
InChIKeyPXSDLSRUDGLHLF-UMSFTDKQSA-N
XLogP7.22
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.88
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone with MolForge

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Related Compounds

tert-butyl (2S)-1-[2-[4-[3-[3-methoxy-4-(morpholin-4-ylmethyl)benzoyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 20676211
[1-[2-[4-[3-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-6-methyl-1-benzothiophen-2-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
CID 20666782
[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-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21191121
[2-[4-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 20666807
[6-hydroxy-2-[4-(2-pyrazol-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 159288698
[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 161454411
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 18410284
4-[[2-methoxy-4-[[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21183023
[(2R)-1-[[4-[[3-(2-phenylethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 155535418
(2S)-1-[2-[4-[3-[4-(3,4-dihydro-2H-pyrrol-1-ium-1-ylmethyl)-3-methoxybenzoyl]-6-hydroxy-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 59964813
[2-(4-aminophenyl)-6-methoxy-1-benzothiophen-3-yl]-[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 22462766

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone?
The IUPAC name of [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone (CID 54213772) is [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone.
What is the SMILES notation for [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone?
The canonical SMILES for [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone is COc1cc(C(=O)c2c(-c3ccc(CCN4CCC[C@H]4CO)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCOCC1.
What is the InChIKey of [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone?
The InChIKey is PXSDLSRUDGLHLF-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H44N2O5S/c1-46-37-24-32(13-14-33(37)26-42-20-22-47-23-21-42)40(45)39-36-16-15-35(48-28-30-6-3-2-4-7-30)25-38(36)49-41(39)31-11-9-29(10-12-31)17-19-43-18-5-8-34(43)27-44/h2-4,6-7,9-16,24-25,34,44H,5,8,17-23,26-28H2,1H3/t34-/m0/s1.
What are the key properties of [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone?
[2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone has a molecular weight of 676.88 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-6-phenylmethoxy-1-benzothiophen-3-yl]-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methanone is sourced from PubChem (CID 54213772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).