2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

C21H22ClN3OS3 — CID 3984712

IUPAC2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC(C1CC2CCC1C2)n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1
InChIInChI=1S/C21H22ClN3OS3/c1-12(15-10-13-4-5-14(15)9-13)25-20(18-3-2-8-27-18)23-24-21(25)28-11-16(26)17-6-7-19(22)29-17/h2-3,6-8,12-15H,4-5,9-11H2,1H3
InChIKeyJUJWONNMXYHFAG-UHFFFAOYSA-N
MW464.08 g/mol
LogP6.69
Rot. Bonds7

About 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 3984712) has the molecular formula C21H22ClN3OS3 and a molecular weight of 464.08 g/mol. Its IUPAC name is 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID3984712
Molecular FormulaC21H22ClN3OS3
Molecular Weight464.08 g/mol
Exact Mass463.06
IUPAC Name2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESCC(C1CC2CCC1C2)n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1
InChIInChI=1S/C21H22ClN3OS3/c1-12(15-10-13-4-5-14(15)9-13)25-20(18-3-2-8-27-18)23-24-21(25)28-11-16(26)17-6-7-19(22)29-17/h2-3,6-8,12-15H,4-5,9-11H2,1H3
InChIKeyJUJWONNMXYHFAG-UHFFFAOYSA-N
XLogP6.69
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.08
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (CID 3984712) is 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is CC(C1CC2CCC1C2)n1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1.
What is the InChIKey of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is JUJWONNMXYHFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS3/c1-12(15-10-13-4-5-14(15)9-13)25-20(18-3-2-8-27-18)23-24-21(25)28-11-16(26)17-6-7-19(22)29-17/h2-3,6-8,12-15H,4-5,9-11H2,1H3.
What are the key properties of 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 464.08 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 3984712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).