2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

C18H16N4OS2 — CID 1255215

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccs1
InChIInChI=1S/C18H16N4OS2/c1-2-22-17(16-8-5-9-24-16)20-21-18(22)25-11-15(23)13-10-19-14-7-4-3-6-12(13)14/h3-10,19H,2,11H2,1H3
InChIKeyBSHOEHGZMWFMPN-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.48
Rot. Bonds6

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 1255215) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID1255215
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccs1
InChIInChI=1S/C18H16N4OS2/c1-2-22-17(16-8-5-9-24-16)20-21-18(22)25-11-15(23)13-10-19-14-7-4-3-6-12(13)14/h3-10,19H,2,11H2,1H3
InChIKeyBSHOEHGZMWFMPN-UHFFFAOYSA-N
XLogP4.48
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 1255215) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is BSHOEHGZMWFMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-2-22-17(16-8-5-9-24-16)20-21-18(22)25-11-15(23)13-10-19-14-7-4-3-6-12(13)14/h3-10,19H,2,11H2,1H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 368.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 1255215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).