ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H23N3O4S — CID 30802089

IUPACethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nccn2-c2cccc(OC)c2)c1C
InChIInChI=1S/C21H23N3O4S/c1-5-28-20(26)18-13(2)19(23-14(18)3)17(25)12-29-21-22-9-10-24(21)15-7-6-8-16(11-15)27-4/h6-11,23H,5,12H2,1-4H3
InChIKeyQPRSSHFCRABYFA-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.98
Rot. Bonds8

About ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 30802089) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID30802089
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Nameethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nccn2-c2cccc(OC)c2)c1C
InChIInChI=1S/C21H23N3O4S/c1-5-28-20(26)18-13(2)19(23-14(18)3)17(25)12-29-21-22-9-10-24(21)15-7-6-8-16(11-15)27-4/h6-11,23H,5,12H2,1-4H3
InChIKeyQPRSSHFCRABYFA-UHFFFAOYSA-N
XLogP3.98
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

6-amino-1-(2-methoxyethyl)-5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 18227479
ethyl 2,4-dimethyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3670675
ethyl 5-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2114600
ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2411325
ethyl 2,4-dimethyl-5-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3924028
ethyl 5-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4794901
ethyl 2,4-dimethyl-5-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2102333
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-phenylmethoxyacetamide
CID 18164735
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
CID 33299887
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 6-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55373138
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 30802274

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 30802089) is ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nccn2-c2cccc(OC)c2)c1C.
What is the InChIKey of ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QPRSSHFCRABYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-5-28-20(26)18-13(2)19(23-14(18)3)17(25)12-29-21-22-9-10-24(21)15-7-6-8-16(11-15)27-4/h6-11,23H,5,12H2,1-4H3.
What are the key properties of ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 30802089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).