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

C23H24N4OS3 — CID 27622570

IUPAC2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1CCc1cccs1
InChIInChI=1S/C23H24N4OS3/c1-15-13-19(16(2)26(15)10-9-18-5-3-11-29-18)20(28)14-31-23-25-24-22(21-6-4-12-30-21)27(23)17-7-8-17/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyCKEWOGRSIINIGL-UHFFFAOYSA-N
MW468.67 g/mol
LogP6.04
Rot. Bonds9

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

2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (PubChem CID 27622570) has the molecular formula C23H24N4OS3 and a molecular weight of 468.67 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
PubChem CID27622570
Molecular FormulaC23H24N4OS3
Molecular Weight468.67 g/mol
Exact Mass468.11
IUPAC Name2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1CCc1cccs1
InChIInChI=1S/C23H24N4OS3/c1-15-13-19(16(2)26(15)10-9-18-5-3-11-29-18)20(28)14-31-23-25-24-22(21-6-4-12-30-21)27(23)17-7-8-17/h3-6,11-13,17H,7-10,14H2,1-2H3
InChIKeyCKEWOGRSIINIGL-UHFFFAOYSA-N
XLogP6.04
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559247
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 16560381
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 43028503
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 7681129
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 46822986
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134010919
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 9380825
N-[4-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-fluorophenyl]acetamide
CID 8879003
1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55753578
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 31903926
1-(4-butylphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7649258
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2529687

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (CID 27622570) is 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1CCc1cccs1.
What is the InChIKey of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The InChIKey is CKEWOGRSIINIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS3/c1-15-13-19(16(2)26(15)10-9-18-5-3-11-29-18)20(28)14-31-23-25-24-22(21-6-4-12-30-21)27(23)17-7-8-17/h3-6,11-13,17H,7-10,14H2,1-2H3.
What are the key properties of 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone has a molecular weight of 468.67 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 27622570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).