1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone

C13H18N3OS3+ — CID 6932398

IUPAC1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone
SMILESCC(=O)c1sc2nsc(SCC[NH+]3CCCC3)c2c1N
InChIInChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3/p+1
InChIKeyWLGMOXHXQGODFR-UHFFFAOYSA-O
MW328.51 g/mol
LogP1.91
Rot. Bonds5

About 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone

1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone (PubChem CID 6932398) has the molecular formula C13H18N3OS3+ and a molecular weight of 328.51 g/mol. Its IUPAC name is 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone
PubChem CID6932398
Molecular FormulaC13H18N3OS3+
Molecular Weight328.51 g/mol
Exact Mass328.06
IUPAC Name1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone
SMILESCC(=O)c1sc2nsc(SCC[NH+]3CCCC3)c2c1N
InChIInChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3/p+1
InChIKeyWLGMOXHXQGODFR-UHFFFAOYSA-O
XLogP1.91
TPSA60.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-amino-3-[2-(dimethylamino)ethylsulfanyl]thieno[2,3-c][1,2]thiazol-5-yl]-(4-chlorophenyl)methanone
CID 14145061
[4-amino-3-(2-pyrrolidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-phenylmethanone
CID 2816888
[4-amino-3-(2-piperidin-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]-thiophen-2-ylmethanone
CID 2816883
(4-amino-3-methylsulfanylthieno[2,3-c][1,2]thiazol-5-yl)-phenylmethanone
CID 12695355
ethyl 4-amino-3-methylthieno[2,3-c][1,2]thiazole-5-carboxylate
CID 2763729
1-(3-amino-4-methylthieno[2,3-b]pyridin-2-yl)ethanone
CID 82395893
1-[5-amino-4-(3-chloro-5-hydroxyphenyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647055
(4-amino-3-methylthieno[2,3-c][1,2]thiazol-5-yl)-phenylmethanone
CID 1480855
1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647299
1-[(5-acetyl-4-amino-2-phenyl-6-thia-1,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-12-yl)sulfanyl]propan-2-one
CID 45034464
1-(3-amino-11-ethyl-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)ethanone
CID 14892077
ethyl 5-amino-3-(azocan-1-ium-1-ylmethyl)-4-cyanothiophene-2-carboxylate
CID 8583550

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone?
The IUPAC name of 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone (CID 6932398) is 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone?
The canonical SMILES for 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone is CC(=O)c1sc2nsc(SCC[NH+]3CCCC3)c2c1N.
What is the InChIKey of 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone?
The InChIKey is WLGMOXHXQGODFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3OS3/c1-8(17)11-10(14)9-12(19-11)15-20-13(9)18-7-6-16-4-2-3-5-16/h2-7,14H2,1H3/p+1.
What are the key properties of 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone?
1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone has a molecular weight of 328.51 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thieno[2,3-c][1,2]thiazol-5-yl]ethanone is sourced from PubChem (CID 6932398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).