[2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol

C21H24Cl2N2O2S — CID 142105621

IUPAC[2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol
SMILESCC(C)C1C(CO)=C(CO)N(Cc2cccnc2)C1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H24Cl2N2O2S/c1-13(2)20-18(11-26)19(12-27)25(10-14-4-3-5-24-9-14)21(20)28-17-7-15(22)6-16(23)8-17/h3-9,13,20-21,26-27H,10-12H2,1-2H3
InChIKeySWWAUVZKOKJHGH-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.83
Rot. Bonds7

About [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol

[2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol (PubChem CID 142105621) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol.

Molecular Properties

Compound Name[2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol
PubChem CID142105621
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC Name[2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol
SMILESCC(C)C1C(CO)=C(CO)N(Cc2cccnc2)C1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H24Cl2N2O2S/c1-13(2)20-18(11-26)19(12-27)25(10-14-4-3-5-24-9-14)21(20)28-17-7-15(22)6-16(23)8-17/h3-9,13,20-21,26-27H,10-12H2,1-2H3
InChIKeySWWAUVZKOKJHGH-UHFFFAOYSA-N
XLogP4.83
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol?
The IUPAC name of [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol (CID 142105621) is [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol.
What is the SMILES notation for [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol?
The canonical SMILES for [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol is CC(C)C1C(CO)=C(CO)N(Cc2cccnc2)C1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol?
The InChIKey is SWWAUVZKOKJHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-13(2)20-18(11-26)19(12-27)25(10-14-4-3-5-24-9-14)21(20)28-17-7-15(22)6-16(23)8-17/h3-9,13,20-21,26-27H,10-12H2,1-2H3.
What are the key properties of [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol?
[2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol has a molecular weight of 439.41 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichlorophenyl)sulfanyl-5-(hydroxymethyl)-3-propan-2-yl-1-(pyridin-3-ylmethyl)-2,3-dihydropyrrol-4-yl]methanol is sourced from PubChem (CID 142105621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).