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

C20H20Cl2N2OS — CID 174460121

IUPAC5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol
SMILESCc1c(O)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C20H20Cl2N2OS/c1-12(2)18-19(25)13(3)24(11-14-4-6-23-7-5-14)20(18)26-17-9-15(21)8-16(22)10-17/h4-10,12,25H,11H2,1-3H3
InChIKeyJCRQRTZWBWFNOJ-UHFFFAOYSA-N
MW407.37 g/mol
LogP6.53
Rot. Bonds5

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

5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol (PubChem CID 174460121) has the molecular formula C20H20Cl2N2OS and a molecular weight of 407.37 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol
PubChem CID174460121
Molecular FormulaC20H20Cl2N2OS
Molecular Weight407.37 g/mol
Exact Mass406.07
IUPAC Name5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol
SMILESCc1c(O)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1
InChIInChI=1S/C20H20Cl2N2OS/c1-12(2)18-19(25)13(3)24(11-14-4-6-23-7-5-14)20(18)26-17-9-15(21)8-16(22)10-17/h4-10,12,25H,11H2,1-3H3
InChIKeyJCRQRTZWBWFNOJ-UHFFFAOYSA-N
XLogP6.53
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol?
The IUPAC name of 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol (CID 174460121) is 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol.
What is the SMILES notation for 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol?
The canonical SMILES for 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol is Cc1c(O)c(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)n1Cc1ccncc1.
What is the InChIKey of 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol?
The InChIKey is JCRQRTZWBWFNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2OS/c1-12(2)18-19(25)13(3)24(11-14-4-6-23-7-5-14)20(18)26-17-9-15(21)8-16(22)10-17/h4-10,12,25H,11H2,1-3H3.
What are the key properties of 5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol?
5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol has a molecular weight of 407.37 g/mol, XLogP of 6.53, 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-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol is sourced from PubChem (CID 174460121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).