1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone

C30H26N2O2S — CID 3636408

IUPAC1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)c2C)cc1
InChIInChI=1S/C30H26N2O2S/c1-20-14-16-25(17-15-20)32-21(2)18-26(22(32)3)27(33)19-35-30-31-28(23-10-6-4-7-11-23)29(34-30)24-12-8-5-9-13-24/h4-18H,19H2,1-3H3
InChIKeyYFLMRKYTFCAPSV-UHFFFAOYSA-N
MW478.62 g/mol
LogP7.70
Rot. Bonds7

About 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone (PubChem CID 3636408) has the molecular formula C30H26N2O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
PubChem CID3636408
Molecular FormulaC30H26N2O2S
Molecular Weight478.62 g/mol
Exact Mass478.17
IUPAC Name1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)c2C)cc1
InChIInChI=1S/C30H26N2O2S/c1-20-14-16-25(17-15-20)32-21(2)18-26(22(32)3)27(33)19-35-30-31-28(23-10-6-4-7-11-23)29(34-30)24-12-8-5-9-13-24/h4-18H,19H2,1-3H3
InChIKeyYFLMRKYTFCAPSV-UHFFFAOYSA-N
XLogP7.70
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 3641827
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3929310
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 7861252
methyl 4-[2,5-dimethyl-3-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4812109
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2125900
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 149292055
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 110656737
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3904300

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone (CID 3636408) is 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
The InChIKey is YFLMRKYTFCAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2S/c1-20-14-16-25(17-15-20)32-21(2)18-26(22(32)3)27(33)19-35-30-31-28(23-10-6-4-7-11-23)29(34-30)24-12-8-5-9-13-24/h4-18H,19H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone has a molecular weight of 478.62 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 3636408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).