[5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol

C19H18Cl2N2OS — CID 22718486

IUPAC[5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
SMILESCc1c(CO)c(C)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H18Cl2N2OS/c1-12-18(11-24)13(2)23(10-14-3-5-22-6-4-14)19(12)25-17-8-15(20)7-16(21)9-17/h3-9,24H,10-11H2,1-2H3
InChIKeyYZAANIKUMKNSOI-UHFFFAOYSA-N
MW393.34 g/mol
LogP5.50
Rot. Bonds5

About [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol

[5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol (PubChem CID 22718486) has the molecular formula C19H18Cl2N2OS and a molecular weight of 393.34 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
PubChem CID22718486
Molecular FormulaC19H18Cl2N2OS
Molecular Weight393.34 g/mol
Exact Mass392.05
IUPAC Name[5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
SMILESCc1c(CO)c(C)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H18Cl2N2OS/c1-12-18(11-24)13(2)23(10-14-3-5-22-6-4-14)19(12)25-17-8-15(20)7-16(21)9-17/h3-9,24H,10-11H2,1-2H3
InChIKeyYZAANIKUMKNSOI-UHFFFAOYSA-N
XLogP5.50
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3,5-Dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 497190
[5-(3,5-Dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methyl carbamate
CID 497191
[4-Isopropyl-5-(m-tolylsulfanyl)-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16046229
[5-(3-Fluorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16077407
[4-Cyclobutyl-5-(3,5-dichlorophenyl)sulfanyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16046231
[5-(3-Chlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16077408
[5-(3,5-Difluorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16077409
[4-Isopropyl-5-(o-tolylsulfanyl)-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16077410
[4-Isopropyl-5-(p-tolylsulfanyl)-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16077411
[5-(3,5-Dimethylphenyl)sulfanyl-4-isopropyl-1-(4-pyridylmethyl)pyrrol-3-yl]methanol
CID 16077412
[1-[(4-Aminophenyl)methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-pyrrol-3-yl]methanol
CID 16077413
[5-(3,5-Dichlorophenyl)sulfanyl-4-isopropyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 16077414

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol (CID 22718486) is [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol.
What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol is Cc1c(CO)c(C)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
The InChIKey is YZAANIKUMKNSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2OS/c1-12-18(11-24)13(2)23(10-14-3-5-22-6-4-14)19(12)25-17-8-15(20)7-16(21)9-17/h3-9,24H,10-11H2,1-2H3.
What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
[5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol has a molecular weight of 393.34 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dichlorophenyl)sulfanyl-2,4-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol is sourced from PubChem (CID 22718486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).