ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate

C29H29N3O3S — CID 23886555

IUPACethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)cc1
InChIInChI=1S/C29H29N3O3S/c1-5-35-28(34)23-14-16-24(17-15-23)30-27(33)20(4)36-29-31-25(21-10-6-18(2)7-11-21)26(32-29)22-12-8-19(3)9-13-22/h6-17,20H,5H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyFTADBSCQKGGZQP-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.66
Rot. Bonds8

About ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate

ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate (PubChem CID 23886555) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
PubChem CID23886555
Molecular FormulaC29H29N3O3S
Molecular Weight499.64 g/mol
Exact Mass499.19
IUPAC Nameethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)cc1
InChIInChI=1S/C29H29N3O3S/c1-5-35-28(34)23-14-16-24(17-15-23)30-27(33)20(4)36-29-31-25(21-10-6-18(2)7-11-21)26(32-29)22-12-8-19(3)9-13-22/h6-17,20H,5H2,1-4H3,(H,30,33)(H,31,32)
InChIKeyFTADBSCQKGGZQP-UHFFFAOYSA-N
XLogP6.66
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
4-[2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23942557
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25036402
ethyl 4-[2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 2959066
ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 2213823
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
2-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25038305
ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687644
2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25045818
(2R)-2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 2560083
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
methyl 2-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23914616

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate (CID 23886555) is ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)cc1.
What is the InChIKey of ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate?
The InChIKey is FTADBSCQKGGZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-5-35-28(34)23-14-16-24(17-15-23)30-27(33)20(4)36-29-31-25(21-10-6-18(2)7-11-21)26(32-29)22-12-8-19(3)9-13-22/h6-17,20H,5H2,1-4H3,(H,30,33)(H,31,32).
What are the key properties of ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate?
ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate has a molecular weight of 499.64 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 23886555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).