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

C39H45NO4S — CID 58239023

IUPAC2-[4-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCC[C@H]1S[C@@H](c2cccc(Cc3ccc(OCC(=O)N(C)C)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C39H45NO4S/c1-5-35-28(2)37(43-25-30-13-8-6-9-14-30)38(44-26-31-15-10-7-11-16-31)39(45-35)33-18-12-17-32(24-33)23-29-19-21-34(22-20-29)42-27-36(41)40(3)4/h6-22,24,28,35,37-39H,5,23,25-27H2,1-4H3/t28-,35-,37+,38?,39+/m1/s1
InChIKeyHLTPAQYEFCVDKA-HALPDQIUSA-N
MW623.86 g/mol
LogP8.12
Rot. Bonds13

About 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

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 (PubChem CID 58239023) has the molecular formula C39H45NO4S and a molecular weight of 623.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID58239023
Molecular FormulaC39H45NO4S
Molecular Weight623.86 g/mol
Exact Mass623.31
IUPAC Name2-[4-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCC[C@H]1S[C@@H](c2cccc(Cc3ccc(OCC(=O)N(C)C)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C39H45NO4S/c1-5-35-28(2)37(43-25-30-13-8-6-9-14-30)38(44-26-31-15-10-7-11-16-31)39(45-35)33-18-12-17-32(24-33)23-29-19-21-34(22-20-29)42-27-36(41)40(3)4/h6-22,24,28,35,37-39H,5,23,25-27H2,1-4H3/t28-,35-,37+,38?,39+/m1/s1
InChIKeyHLTPAQYEFCVDKA-HALPDQIUSA-N
XLogP8.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58239043
[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methanol
CID 58239044
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
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
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole
CID 59738421
(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
2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide
CID 90087042
methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate
CID 58238994
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
2-(4-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 19165748
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-6-[3-[(4-hydroxyphenyl)methyl]phenyl]-3-methyloxan-4-yl] acetate
CID 126549195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1S[C@@H](c2cccc(Cc3ccc(OCC(=O)N(C)C)cc3)c2)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is HLTPAQYEFCVDKA-HALPDQIUSA-N. The full InChI is InChI=1S/C39H45NO4S/c1-5-35-28(2)37(43-25-30-13-8-6-9-14-30)38(44-26-31-15-10-7-11-16-31)39(45-35)33-18-12-17-32(24-33)23-29-19-21-34(22-20-29)42-27-36(41)40(3)4/h6-22,24,28,35,37-39H,5,23,25-27H2,1-4H3/t28-,35-,37+,38?,39+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 623.86 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58239023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).