[5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol

C23H28N2OS — CID 22718411

IUPAC[5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
SMILESCc1ccc(Sc2c(C(C)C)c(CO)c(C)n2Cc2ccncc2)c(C)c1
InChIInChI=1S/C23H28N2OS/c1-15(2)22-20(14-26)18(5)25(13-19-8-10-24-11-9-19)23(22)27-21-7-6-16(3)12-17(21)4/h6-12,15,26H,13-14H2,1-5H3
InChIKeyADLDQSZXDXNLMG-UHFFFAOYSA-N
MW380.56 g/mol
LogP5.62
Rot. Bonds6

About [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol

[5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol (PubChem CID 22718411) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
PubChem CID22718411
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name[5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol
SMILESCc1ccc(Sc2c(C(C)C)c(CO)c(C)n2Cc2ccncc2)c(C)c1
InChIInChI=1S/C23H28N2OS/c1-15(2)22-20(14-26)18(5)25(13-19-8-10-24-11-9-19)23(22)27-21-7-6-16(3)12-17(21)4/h6-12,15,26H,13-14H2,1-5H3
InChIKeyADLDQSZXDXNLMG-UHFFFAOYSA-N
XLogP5.62
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.56
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol
CID 10296735
5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol
CID 174460121
[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
CID 55240038
N-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]-1-pyridin-4-ylethenamine
CID 142105549
[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol
CID 10159167
[4-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanol
CID 63813831
N-tert-butyl-N-[2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methylamino]-2-oxoethyl]carbamate
CID 22718478
N-[[5-[(E)-3-chlorobut-2-enyl]sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]benzenesulfonamide
CID 142105570
3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
CID 59853453
[4-(2,4-dimethylphenyl)sulfanyl-3-fluorophenyl]methanol
CID 63813829
[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine
CID 63756678
1-[5-(3-chlorocyclohepta-2,4,6-trien-1-yl)sulfanyl-2-(hydroxymethyl)-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]ethanol
CID 142105574

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
The IUPAC name of [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol (CID 22718411) is [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol.
What is the SMILES notation for [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
The canonical SMILES for [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol is Cc1ccc(Sc2c(C(C)C)c(CO)c(C)n2Cc2ccncc2)c(C)c1.
What is the InChIKey of [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
The InChIKey is ADLDQSZXDXNLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2OS/c1-15(2)22-20(14-26)18(5)25(13-19-8-10-24-11-9-19)23(22)27-21-7-6-16(3)12-17(21)4/h6-12,15,26H,13-14H2,1-5H3.
What are the key properties of [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol?
[5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol has a molecular weight of 380.56 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methanol is sourced from PubChem (CID 22718411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).