5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde

C29H30N2O5S2 — CID 167583789

IUPAC5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde
SMILESCCCc1cc(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)c(S(=O)(=O)CC(=O)CC)s1
InChIInChI=1S/C29H30N2O5S2/c1-4-9-24-16-25(29(37-24)38(34,35)19-23(33)5-2)21-14-12-20(13-15-21)17-31-26(18-32)28(36-3)30-27(31)22-10-7-6-8-11-22/h6-8,10-16,18H,4-5,9,17,19H2,1-3H3
InChIKeyHNEXKSLOGFXFQH-UHFFFAOYSA-N
MW550.70 g/mol
LogP5.85
Rot. Bonds12

About 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde

5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde (PubChem CID 167583789) has the molecular formula C29H30N2O5S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde
PubChem CID167583789
Molecular FormulaC29H30N2O5S2
Molecular Weight550.70 g/mol
Exact Mass550.16
IUPAC Name5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde
SMILESCCCc1cc(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)c(S(=O)(=O)CC(=O)CC)s1
InChIInChI=1S/C29H30N2O5S2/c1-4-9-24-16-25(29(37-24)38(34,35)19-23(33)5-2)21-14-12-20(13-15-21)17-31-26(18-32)28(36-3)30-27(31)22-10-7-6-8-11-22/h6-8,10-16,18H,4-5,9,17,19H2,1-3H3
InChIKeyHNEXKSLOGFXFQH-UHFFFAOYSA-N
XLogP5.85
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde
CID 167562614
butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate
CID 18462765
N-ethyl-1-[[3-[4-[(4-formyl-5-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoyl]formamide
CID 87350821
3-[4-[(5-formyl-2,4-dimethylimidazol-1-yl)methyl]phenyl]-5-methylthiophene-2-sulfonamide
CID 22957003
3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazole-4-carbaldehyde
CID 15099328
N'-[2-[4-[(4-chloro-5-formyl-2-phenylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 86757706
methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
CID 11035827
2-propyl-5-pyrrol-1-yl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19106917
1-[(4-phenylphenyl)methyl]-2-propylbenzimidazole-4-carbaldehyde
CID 140992531
2-butyl-5-methyl-3-[(4-phenoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 122430872
butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11216369
2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54390994

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
The IUPAC name of 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde (CID 167583789) is 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
The canonical SMILES for 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde is CCCc1cc(-c2ccc(Cn3c(-c4ccccc4)nc(OC)c3C=O)cc2)c(S(=O)(=O)CC(=O)CC)s1.
What is the InChIKey of 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
The InChIKey is HNEXKSLOGFXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S2/c1-4-9-24-16-25(29(37-24)38(34,35)19-23(33)5-2)21-14-12-20(13-15-21)17-31-26(18-32)28(36-3)30-27(31)22-10-7-6-8-11-22/h6-8,10-16,18H,4-5,9,17,19H2,1-3H3.
What are the key properties of 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde?
5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde has a molecular weight of 550.70 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde is sourced from PubChem (CID 167583789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).