2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine

C23H25ClN2S — CID 139979482

IUPAC2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine
SMILESC=CCc1cc(Cl)cc(Sc2[nH]c(C)c(Cc3ccccn3)c2C(C)C)c1
InChIInChI=1S/C23H25ClN2S/c1-5-8-17-11-18(24)13-20(12-17)27-23-22(15(2)3)21(16(4)26-23)14-19-9-6-7-10-25-19/h5-7,9-13,15,26H,1,8,14H2,2-4H3
InChIKeyXCHMIFPYSXWXDX-UHFFFAOYSA-N
MW396.99 g/mol
LogP6.97
Rot. Bonds7

About 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine

2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine (PubChem CID 139979482) has the molecular formula C23H25ClN2S and a molecular weight of 396.99 g/mol. Its IUPAC name is 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine
PubChem CID139979482
Molecular FormulaC23H25ClN2S
Molecular Weight396.99 g/mol
Exact Mass396.14
IUPAC Name2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine
SMILESC=CCc1cc(Cl)cc(Sc2[nH]c(C)c(Cc3ccccn3)c2C(C)C)c1
InChIInChI=1S/C23H25ClN2S/c1-5-8-17-11-18(24)13-20(12-17)27-23-22(15(2)3)21(16(4)26-23)14-19-9-6-7-10-25-19/h5-7,9-13,15,26H,1,8,14H2,2-4H3
InChIKeyXCHMIFPYSXWXDX-UHFFFAOYSA-N
XLogP6.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.99
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine?
The IUPAC name of 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine (CID 139979482) is 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine.
What is the SMILES notation for 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine?
The canonical SMILES for 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine is C=CCc1cc(Cl)cc(Sc2[nH]c(C)c(Cc3ccccn3)c2C(C)C)c1.
What is the InChIKey of 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine?
The InChIKey is XCHMIFPYSXWXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2S/c1-5-8-17-11-18(24)13-20(12-17)27-23-22(15(2)3)21(16(4)26-23)14-19-9-6-7-10-25-19/h5-7,9-13,15,26H,1,8,14H2,2-4H3.
What are the key properties of 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine?
2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine has a molecular weight of 396.99 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-5-prop-2-enylphenyl)sulfanyl-2-methyl-4-propan-2-yl-1H-pyrrol-3-yl]methyl]pyridine is sourced from PubChem (CID 139979482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).