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

C21H22Cl2N2OS — CID 10159167

IUPAC[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol
SMILESCc1c(CO)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccn1
InChIInChI=1S/C21H22Cl2N2OS/c1-13(2)20-19(12-26)14(3)25(11-17-6-4-5-7-24-17)21(20)27-18-9-15(22)8-16(23)10-18/h4-10,13,26H,11-12H2,1-3H3
InChIKeyLXOCSTAMCATDJJ-UHFFFAOYSA-N
MW421.39 g/mol
LogP6.31
Rot. Bonds6

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

[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol (PubChem CID 10159167) has the molecular formula C21H22Cl2N2OS and a molecular weight of 421.39 g/mol. Its IUPAC name is [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol
PubChem CID10159167
Molecular FormulaC21H22Cl2N2OS
Molecular Weight421.39 g/mol
Exact Mass420.08
IUPAC Name[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol
SMILESCc1c(CO)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccn1
InChIInChI=1S/C21H22Cl2N2OS/c1-13(2)20-19(12-26)14(3)25(11-17-6-4-5-7-24-17)21(20)27-18-9-15(22)8-16(23)10-18/h4-10,13,26H,11-12H2,1-3H3
InChIKeyLXOCSTAMCATDJJ-UHFFFAOYSA-N
XLogP6.31
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130544
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
2-[[5-(3,5-difluorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130875
[2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]sulfanylpyrrol-3-yl]methanol
CID 10296735
3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
CID 22130571
2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine
CID 139979482
2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
CID 161072632
2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
CID 119348636
2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 139729924
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
CID 15957788
1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
CID 139800147
3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylpyridine
CID 10205522

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol?
The IUPAC name of [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol (CID 10159167) is [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol.
What is the SMILES notation for [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol?
The canonical SMILES for [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol is Cc1c(CO)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccccn1.
What is the InChIKey of [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol?
The InChIKey is LXOCSTAMCATDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2OS/c1-13(2)20-19(12-26)14(3)25(11-17-6-4-5-7-24-17)21(20)27-18-9-15(22)8-16(23)10-18/h4-10,13,26H,11-12H2,1-3H3.
What are the key properties of [5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol?
[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol has a molecular weight of 421.39 g/mol, XLogP of 6.31, 6 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-methyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanol is sourced from PubChem (CID 10159167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).