1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H22N4O2S2 — CID 2091869

IUPAC1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2cnnc2SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15-11-20(16(2)25(15)12-19-5-4-10-29-19)21(27)13-30-22-24-23-14-26(22)17-6-8-18(28-3)9-7-17/h4-11,14H,12-13H2,1-3H3
InChIKeyBQYCOLXZCIVHBO-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.78
Rot. Bonds8

About 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2091869) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2091869
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2cnnc2SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIInChI=1S/C22H22N4O2S2/c1-15-11-20(16(2)25(15)12-19-5-4-10-29-19)21(27)13-30-22-24-23-14-26(22)17-6-8-18(28-3)9-7-17/h4-11,14H,12-13H2,1-3H3
InChIKeyBQYCOLXZCIVHBO-UHFFFAOYSA-N
XLogP4.78
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2091869) is 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2cnnc2SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BQYCOLXZCIVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-15-11-20(16(2)25(15)12-19-5-4-10-29-19)21(27)13-30-22-24-23-14-26(22)17-6-8-18(28-3)9-7-17/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 438.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2091869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).