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

C20H23N5O3S — CID 8827404

IUPACethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5O3S/c1-6-28-19(27)18-14(5)21-13(4)17(18)16(26)10-29-20-22-23-24-25(20)15-8-11(2)7-12(3)9-15/h7-9,21H,6,10H2,1-5H3
InChIKeyKNEDDBAXDOFBPS-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.38
Rot. Bonds7

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

ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8827404) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8827404
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C20H23N5O3S/c1-6-28-19(27)18-14(5)21-13(4)17(18)16(26)10-29-20-22-23-24-25(20)15-8-11(2)7-12(3)9-15/h7-9,21H,6,10H2,1-5H3
InChIKeyKNEDDBAXDOFBPS-UHFFFAOYSA-N
XLogP3.38
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-diethylacetamide
CID 858457
ethyl 2,5-dimethyl-4-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7558312
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
1-(2-methyl-1H-indol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 722189
ethyl 4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7988886
6-amino-1-benzyl-5-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
CID 30120329
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 4-[2-(1-cyclopropylimidazol-2-yl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16587940
ethyl 4-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2128810
ethyl 4-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8837195
ethyl 5-[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5015351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 8827404) is ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnnn1-c1cc(C)cc(C)c1.
What is the InChIKey of ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KNEDDBAXDOFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-6-28-19(27)18-14(5)21-13(4)17(18)16(26)10-29-20-22-23-24-25(20)15-8-11(2)7-12(3)9-15/h7-9,21H,6,10H2,1-5H3.
What are the key properties of ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8827404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).