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

C15H16N4OS3 — CID 4880179

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1
InChIInChI=1S/C15H16N4OS3/c1-9-6-12(10(2)19(9)7-11-4-3-5-21-11)13(20)8-22-15-18-17-14(16)23-15/h3-6H,7-8H2,1-2H3,(H2,16,17)
InChIKeySUKPWKRUXDAWKU-UHFFFAOYSA-N
MW364.52 g/mol
LogP3.62
Rot. Bonds6

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 4880179) has the molecular formula C15H16N4OS3 and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID4880179
Molecular FormulaC15H16N4OS3
Molecular Weight364.52 g/mol
Exact Mass364.05
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1
InChIInChI=1S/C15H16N4OS3/c1-9-6-12(10(2)19(9)7-11-4-3-5-21-11)13(20)8-22-15-18-17-14(16)23-15/h3-6H,7-8H2,1-2H3,(H2,16,17)
InChIKeySUKPWKRUXDAWKU-UHFFFAOYSA-N
XLogP3.62
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (CID 4880179) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is SUKPWKRUXDAWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS3/c1-9-6-12(10(2)19(9)7-11-4-3-5-21-11)13(20)8-22-15-18-17-14(16)23-15/h3-6H,7-8H2,1-2H3,(H2,16,17).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 364.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 4880179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).