(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

C25H23FN4S2 — CID 59641089

IUPAC(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CSCc2ccccc2)CC3)n1
InChIInChI=1S/C25H23FN4S2/c1-31-25-27-14-13-21(28-25)24-23(18-7-9-19(26)10-8-18)29-22-12-11-20(30(22)24)16-32-15-17-5-3-2-4-6-17/h2-10,13-14,20H,11-12,15-16H2,1H3/t20-/m0/s1
InChIKeyBLNAGOBRKVTBSH-FQEVSTJZSA-N
MW462.62 g/mol
LogP6.29
Rot. Bonds7

About (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole

(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (PubChem CID 59641089) has the molecular formula C25H23FN4S2 and a molecular weight of 462.62 g/mol. Its IUPAC name is (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.

Molecular Properties

Compound Name(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
PubChem CID59641089
Molecular FormulaC25H23FN4S2
Molecular Weight462.62 g/mol
Exact Mass462.13
IUPAC Name(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CSCc2ccccc2)CC3)n1
InChIInChI=1S/C25H23FN4S2/c1-31-25-27-14-13-21(28-25)24-23(18-7-9-19(26)10-8-18)29-22-12-11-20(30(22)24)16-32-15-17-5-3-2-4-6-17/h2-10,13-14,20H,11-12,15-16H2,1H3/t20-/m0/s1
InChIKeyBLNAGOBRKVTBSH-FQEVSTJZSA-N
XLogP6.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The IUPAC name of (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole (CID 59641089) is (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole.
What is the SMILES notation for (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The canonical SMILES for (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is CSc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CSCc2ccccc2)CC3)n1.
What is the InChIKey of (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
The InChIKey is BLNAGOBRKVTBSH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23FN4S2/c1-31-25-27-14-13-21(28-25)24-23(18-7-9-19(26)10-8-18)29-22-12-11-20(30(22)24)16-32-15-17-5-3-2-4-6-17/h2-10,13-14,20H,11-12,15-16H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole?
(5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole has a molecular weight of 462.62 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(benzylsulfanylmethyl)-2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole is sourced from PubChem (CID 59641089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).