4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one

C38H38N2O4S — CID 22462692

IUPAC4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Cc2c(-c3ccc(OCC4COC(=O)N4)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C38H38N2O4S/c1-26-19-28(9-10-30(26)22-40-17-5-6-18-40)20-35-34-16-15-33(42-23-27-7-3-2-4-8-27)21-36(34)45-37(35)29-11-13-32(14-12-29)43-24-31-25-44-38(41)39-31/h2-4,7-16,19,21,31H,5-6,17-18,20,22-25H2,1H3,(H,39,41)
InChIKeyDOEYNFRTKKGYCZ-UHFFFAOYSA-N
MW618.80 g/mol
LogP8.13
Rot. Bonds11

About 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one

4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one (PubChem CID 22462692) has the molecular formula C38H38N2O4S and a molecular weight of 618.80 g/mol. Its IUPAC name is 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
PubChem CID22462692
Molecular FormulaC38H38N2O4S
Molecular Weight618.80 g/mol
Exact Mass618.26
IUPAC Name4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Cc2c(-c3ccc(OCC4COC(=O)N4)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C38H38N2O4S/c1-26-19-28(9-10-30(26)22-40-17-5-6-18-40)20-35-34-16-15-33(42-23-27-7-3-2-4-8-27)21-36(34)45-37(35)29-11-13-32(14-12-29)43-24-31-25-44-38(41)39-31/h2-4,7-16,19,21,31H,5-6,17-18,20,22-25H2,1H3,(H,39,41)
InChIKeyDOEYNFRTKKGYCZ-UHFFFAOYSA-N
XLogP8.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one
CID 21336647
4-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]morpholine
CID 21182673
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-(methoxymethyl)-1-[[4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 21182944
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-[[4-[[2-[4-(2-cyclopentylethoxy)phenyl]-4-phenylmethoxyphenyl]methyl]-2-methylphenyl]methyl]pyrrolidine
CID 70198005
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
(5R)-5-[[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one
CID 12971929
2-[4-[6-hydroxy-3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]acetamide
CID 22462746
tert-butyl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[4-[3-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]anilino]-4-oxobutan-2-yl]carbamate
CID 20684802
[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-[6-phenylmethoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21191121

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one (CID 22462692) is 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one is Cc1cc(Cc2c(-c3ccc(OCC4COC(=O)N4)cc3)sc3cc(OCc4ccccc4)ccc23)ccc1CN1CCCC1.
What is the InChIKey of 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The InChIKey is DOEYNFRTKKGYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O4S/c1-26-19-28(9-10-30(26)22-40-17-5-6-18-40)20-35-34-16-15-33(42-23-27-7-3-2-4-8-27)21-36(34)45-37(35)29-11-13-32(14-12-29)43-24-31-25-44-38(41)39-31/h2-4,7-16,19,21,31H,5-6,17-18,20,22-25H2,1H3,(H,39,41).
What are the key properties of 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one has a molecular weight of 618.80 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-phenylmethoxy-1-benzothiophen-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22462692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).