[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone

C31H24ClNOS — CID 132530342

IUPAC[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone
SMILESCSc1c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H24ClNOS/c1-35-31-29(30(34)24-13-7-3-8-14-24)28(23-17-19-25(32)20-18-23)27(21-22-11-5-2-6-12-22)33(31)26-15-9-4-10-16-26/h2-20H,21H2,1H3
InChIKeyWRDGBTRLVNXBEA-UHFFFAOYSA-N
MW494.06 g/mol
LogP8.34
Rot. Bonds7

About [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone

[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone (PubChem CID 132530342) has the molecular formula C31H24ClNOS and a molecular weight of 494.06 g/mol. Its IUPAC name is [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone
PubChem CID132530342
Molecular FormulaC31H24ClNOS
Molecular Weight494.06 g/mol
Exact Mass493.13
IUPAC Name[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone
SMILESCSc1c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c(Cc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C31H24ClNOS/c1-35-31-29(30(34)24-13-7-3-8-14-24)28(23-17-19-25(32)20-18-23)27(21-22-11-5-2-6-12-22)33(31)26-15-9-4-10-16-26/h2-20H,21H2,1H3
InChIKeyWRDGBTRLVNXBEA-UHFFFAOYSA-N
XLogP8.34
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-butyl-4-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-2-methylsulfanylpyrrol-3-yl]-(4-methoxyphenyl)methanone
CID 132530353
(5-benzyl-1,4,6-triphenyl-2-sulfanylidene-3-pyridinyl)-phenylmethanone
CID 4128472
(1-anilino-5-benzyl-2-methyl-4-phenylpyrrol-3-yl)-phenylmethanone
CID 13147310
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone
CID 141193496
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone;sulfane
CID 174584784
(2-methylsulfanyl-1,4-diphenylpyrrol-3-yl)-phenylmethanone
CID 102140254
1-[4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]phenyl]ethanone
CID 90983981
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethanone
CID 11289849
(5-benzyl-2,4-diphenylfuran-3-yl)-phenylmethanone
CID 132567633
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503

Frequently Asked Questions

What is the IUPAC name of [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone?
The IUPAC name of [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone (CID 132530342) is [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone is CSc1c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c(Cc2ccccc2)n1-c1ccccc1.
What is the InChIKey of [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone?
The InChIKey is WRDGBTRLVNXBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNOS/c1-35-31-29(30(34)24-13-7-3-8-14-24)28(23-17-19-25(32)20-18-23)27(21-22-11-5-2-6-12-22)33(31)26-15-9-4-10-16-26/h2-20H,21H2,1H3.
What are the key properties of [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone?
[5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone has a molecular weight of 494.06 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-4-(4-chlorophenyl)-2-methylsulfanyl-1-phenylpyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 132530342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).