3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione

C30H25N3O5S2 — CID 132821554

IUPAC3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)n2cc(CSc3ccccc3)c(Cn3ccc(=O)n(C(=O)c4ccccc4)c3=O)c2)cc1
InChIInChI=1S/C30H25N3O5S2/c1-22-12-14-27(15-13-22)40(37,38)32-19-24(25(20-32)21-39-26-10-6-3-7-11-26)18-31-17-16-28(34)33(30(31)36)29(35)23-8-4-2-5-9-23/h2-17,19-20H,18,21H2,1H3
InChIKeyAVARJIMBCKVTFI-UHFFFAOYSA-N
MW571.68 g/mol
LogP4.39
Rot. Bonds8

About 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione

3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione (PubChem CID 132821554) has the molecular formula C30H25N3O5S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione
PubChem CID132821554
Molecular FormulaC30H25N3O5S2
Molecular Weight571.68 g/mol
Exact Mass571.12
IUPAC Name3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)n2cc(CSc3ccccc3)c(Cn3ccc(=O)n(C(=O)c4ccccc4)c3=O)c2)cc1
InChIInChI=1S/C30H25N3O5S2/c1-22-12-14-27(15-13-22)40(37,38)32-19-24(25(20-32)21-39-26-10-6-3-7-11-26)18-31-17-16-28(34)33(30(31)36)29(35)23-8-4-2-5-9-23/h2-17,19-20H,18,21H2,1H3
InChIKeyAVARJIMBCKVTFI-UHFFFAOYSA-N
XLogP4.39
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione (CID 132821554) is 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione is Cc1ccc(S(=O)(=O)n2cc(CSc3ccccc3)c(Cn3ccc(=O)n(C(=O)c4ccccc4)c3=O)c2)cc1.
What is the InChIKey of 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is AVARJIMBCKVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S2/c1-22-12-14-27(15-13-22)40(37,38)32-19-24(25(20-32)21-39-26-10-6-3-7-11-26)18-31-17-16-28(34)33(30(31)36)29(35)23-8-4-2-5-9-23/h2-17,19-20H,18,21H2,1H3.
What are the key properties of 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione?
3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 571.68 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[[1-(4-methylphenyl)sulfonyl-4-(phenylsulfanylmethyl)pyrrol-3-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 132821554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).