2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C13H17N3OS3 — CID 9103647

IUPAC2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCSc1nnc(SCC(=O)c2cc(C)n(C)c2C)s1
InChIInChI=1S/C13H17N3OS3/c1-5-18-12-14-15-13(20-12)19-7-11(17)10-6-8(2)16(4)9(10)3/h6H,5,7H2,1-4H3
InChIKeyPSJXBKPSFGMWBQ-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.58
Rot. Bonds6

About 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 9103647) has the molecular formula C13H17N3OS3 and a molecular weight of 327.50 g/mol. Its IUPAC name is 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID9103647
Molecular FormulaC13H17N3OS3
Molecular Weight327.50 g/mol
Exact Mass327.05
IUPAC Name2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCSc1nnc(SCC(=O)c2cc(C)n(C)c2C)s1
InChIInChI=1S/C13H17N3OS3/c1-5-18-12-14-15-13(20-12)19-7-11(17)10-6-8(2)16(4)9(10)3/h6H,5,7H2,1-4H3
InChIKeyPSJXBKPSFGMWBQ-UHFFFAOYSA-N
XLogP3.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 9103647) is 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is CCSc1nnc(SCC(=O)c2cc(C)n(C)c2C)s1.
What is the InChIKey of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is PSJXBKPSFGMWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS3/c1-5-18-12-14-15-13(20-12)19-7-11(17)10-6-8(2)16(4)9(10)3/h6H,5,7H2,1-4H3.
What are the key properties of 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 327.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 9103647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).