1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole

C46H47NO4S — CID 59738421

IUPAC1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole
SMILESCn1cccc1Cc1cccc([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1
InChIInChI=1S/C46H47NO4S/c1-47-27-15-26-41(47)29-39-24-14-25-40(28-39)46-45(51-33-38-22-12-5-13-23-38)44(50-32-37-20-10-4-11-21-37)43(49-31-36-18-8-3-9-19-36)42(52-46)34-48-30-35-16-6-2-7-17-35/h2-28,42-46H,29-34H2,1H3/t42-,43-,44+,45-,46+/m1/s1
InChIKeyUUBSMPHZMXZMLX-PSKPMRIASA-N
MW709.95 g/mol
LogP9.75
Rot. Bonds16

About 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole

1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole (PubChem CID 59738421) has the molecular formula C46H47NO4S and a molecular weight of 709.95 g/mol. Its IUPAC name is 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole.

Molecular Properties

Compound Name1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole
PubChem CID59738421
Molecular FormulaC46H47NO4S
Molecular Weight709.95 g/mol
Exact Mass709.32
IUPAC Name1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole
SMILESCn1cccc1Cc1cccc([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1
InChIInChI=1S/C46H47NO4S/c1-47-27-15-26-41(47)29-39-24-14-25-40(28-39)46-45(51-33-38-22-12-5-13-23-38)44(50-32-37-20-10-4-11-21-37)43(49-31-36-18-8-3-9-19-36)42(52-46)34-48-30-35-16-6-2-7-17-35/h2-28,42-46H,29-34H2,1H3/t42-,43-,44+,45-,46+/m1/s1
InChIKeyUUBSMPHZMXZMLX-PSKPMRIASA-N
XLogP9.75
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.95
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole 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,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 59738436
2-chloro-N-(4-ethylphenyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]benzamide
CID 59738420
(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 66736571
[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-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58239043
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 101437062
[(3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11092016
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole?
The IUPAC name of 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole (CID 59738421) is 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole.
What is the SMILES notation for 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole?
The canonical SMILES for 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole is Cn1cccc1Cc1cccc([C@@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1.
What is the InChIKey of 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole?
The InChIKey is UUBSMPHZMXZMLX-PSKPMRIASA-N. The full InChI is InChI=1S/C46H47NO4S/c1-47-27-15-26-41(47)29-39-24-14-25-40(28-39)46-45(51-33-38-22-12-5-13-23-38)44(50-32-37-20-10-4-11-21-37)43(49-31-36-18-8-3-9-19-36)42(52-46)34-48-30-35-16-6-2-7-17-35/h2-28,42-46H,29-34H2,1H3/t42-,43-,44+,45-,46+/m1/s1.
What are the key properties of 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole?
1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole has a molecular weight of 709.95 g/mol, XLogP of 9.75, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[3-[(2S,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]phenyl]methyl]pyrrole is sourced from PubChem (CID 59738421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).