2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene

C38H40O3S2 — CID 58239056

IUPAC2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
SMILESCC[C@H]1S[C@@H](c2ccc(OC)c(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C38H40O3S2/c1-4-34-26(2)36(40-24-27-13-7-5-8-14-27)37(41-25-28-15-9-6-10-16-28)38(43-34)30-19-20-33(39-3)31(21-30)23-32-22-29-17-11-12-18-35(29)42-32/h5-22,26,34,36-38H,4,23-25H2,1-3H3/t26-,34-,36+,37-,38+/m1/s1
InChIKeyHSZYVQUHEYAKBD-RWUUJFQVSA-N
MW608.87 g/mol
LogP9.87
Rot. Bonds11

About 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene

2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene (PubChem CID 58239056) has the molecular formula C38H40O3S2 and a molecular weight of 608.87 g/mol. Its IUPAC name is 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
PubChem CID58239056
Molecular FormulaC38H40O3S2
Molecular Weight608.87 g/mol
Exact Mass608.24
IUPAC Name2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene
SMILESCC[C@H]1S[C@@H](c2ccc(OC)c(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C38H40O3S2/c1-4-34-26(2)36(40-24-27-13-7-5-8-14-27)37(41-25-28-15-9-6-10-16-28)38(43-34)30-19-20-33(39-3)31(21-30)23-32-22-29-17-11-12-18-35(29)42-32/h5-22,26,34,36-38H,4,23-25H2,1-3H3/t26-,34-,36+,37-,38+/m1/s1
InChIKeyHSZYVQUHEYAKBD-RWUUJFQVSA-N
XLogP9.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
CID 58239044
(2R,3S,4S,5R,6S)-2-ethyl-6-[2-methoxy-4-methyl-5-[(4-propan-2-ylphenyl)methyl]phenyl]-3-methyl-4,5-bis(phenylmethoxy)thiane
CID 58239034
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 66606042
(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58239043
2-[4-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 58239023
2-[(2-ethyl-5-methyl-4-phenylmethoxyphenyl)methyl]-1-benzothiophene
CID 123663403
(2S,3S,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 163603305
(2S,3R,4S,6S)-2-[5-(1-benzothiophen-2-ylmethyl)-2-hydroxy-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 78321494
2-(ethoxymethyl)-1-benzothiophene
CID 89227680
(2R,3S,4S)-2-ethyl-3-methyl-4-phenylmethoxythiolane
CID 58320971
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene?
The IUPAC name of 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene (CID 58239056) is 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene.
What is the SMILES notation for 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene?
The canonical SMILES for 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene is CC[C@H]1S[C@@H](c2ccc(OC)c(Cc3cc4ccccc4s3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene?
The InChIKey is HSZYVQUHEYAKBD-RWUUJFQVSA-N. The full InChI is InChI=1S/C38H40O3S2/c1-4-34-26(2)36(40-24-27-13-7-5-8-14-27)37(41-25-28-15-9-6-10-16-28)38(43-34)30-19-20-33(39-3)31(21-30)23-32-22-29-17-11-12-18-35(29)42-32/h5-22,26,34,36-38H,4,23-25H2,1-3H3/t26-,34-,36+,37-,38+/m1/s1.
What are the key properties of 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene?
2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene has a molecular weight of 608.87 g/mol, XLogP of 9.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]-2-methoxyphenyl]methyl]-1-benzothiophene is sourced from PubChem (CID 58239056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).