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

C24H24Cl2N4OS — CID 91502519

IUPAC4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(CC2(Cc3ccncc3)C=CC=N2)n(C)c1=O
InChIInChI=1S/C24H24Cl2N4OS/c1-16(2)30-22(32-20-12-18(25)11-19(26)13-20)21(29(3)23(30)31)15-24(7-4-8-28-24)14-17-5-9-27-10-6-17/h4-13,16H,14-15H2,1-3H3
InChIKeyGOYUWUVYWVIONB-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.79
Rot. Bonds7

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

4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one (PubChem CID 91502519) has the molecular formula C24H24Cl2N4OS and a molecular weight of 487.46 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one
PubChem CID91502519
Molecular FormulaC24H24Cl2N4OS
Molecular Weight487.46 g/mol
Exact Mass486.10
IUPAC Name4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one
SMILESCC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(CC2(Cc3ccncc3)C=CC=N2)n(C)c1=O
InChIInChI=1S/C24H24Cl2N4OS/c1-16(2)30-22(32-20-12-18(25)11-19(26)13-20)21(29(3)23(30)31)15-24(7-4-8-28-24)14-17-5-9-27-10-6-17/h4-13,16H,14-15H2,1-3H3
InChIKeyGOYUWUVYWVIONB-UHFFFAOYSA-N
XLogP5.79
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one?
The IUPAC name of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one (CID 91502519) is 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one.
What is the SMILES notation for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one?
The canonical SMILES for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one is CC(C)n1c(Sc2cc(Cl)cc(Cl)c2)c(CC2(Cc3ccncc3)C=CC=N2)n(C)c1=O.
What is the InChIKey of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one?
The InChIKey is GOYUWUVYWVIONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4OS/c1-16(2)30-22(32-20-12-18(25)11-19(26)13-20)21(29(3)23(30)31)15-24(7-4-8-28-24)14-17-5-9-27-10-6-17/h4-13,16H,14-15H2,1-3H3.
What are the key properties of 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one?
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one has a molecular weight of 487.46 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)sulfanyl-1-methyl-3-propan-2-yl-5-[[2-(pyridin-4-ylmethyl)pyrrol-2-yl]methyl]imidazol-2-one is sourced from PubChem (CID 91502519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).