(4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride

C15H12ClNOS3 — CID 23656712

IUPAC(4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride
SMILES[Cl-].[NH3+]C1CC(=O)c2c(-c3cccs3)sc(-c3cccs3)c21
InChIInChI=1S/C15H11NOS3.ClH/c16-8-7-9(17)13-12(8)14(10-3-1-5-18-10)20-15(13)11-4-2-6-19-11;/h1-6,8H,7,16H2;1H
InChIKeyNVJXXACQLRHUQC-UHFFFAOYSA-N
MW353.92 g/mol
LogP1.08
Rot. Bonds2

About (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride

(4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride (PubChem CID 23656712) has the molecular formula C15H12ClNOS3 and a molecular weight of 353.92 g/mol. Its IUPAC name is (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride.

Molecular Properties

Compound Name(4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride
PubChem CID23656712
Molecular FormulaC15H12ClNOS3
Molecular Weight353.92 g/mol
Exact Mass352.98
IUPAC Name(4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride
SMILES[Cl-].[NH3+]C1CC(=O)c2c(-c3cccs3)sc(-c3cccs3)c21
InChIInChI=1S/C15H11NOS3.ClH/c16-8-7-9(17)13-12(8)14(10-3-1-5-18-10)20-15(13)11-4-2-6-19-11;/h1-6,8H,7,16H2;1H
InChIKeyNVJXXACQLRHUQC-UHFFFAOYSA-N
XLogP1.08
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dithiophen-2-yl-1,3-dithiol-2-one
CID 15811354
2,5-dithiophen-2-ylthiophene-3,4-dithiol
CID 101208801
2,3-diphenyl-4,5-dithiophen-2-ylthiophene
CID 67533683
5,7-dithiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dithiine
CID 69411648
3,4-ditert-butyl-2,5-dithiophen-2-ylthiophene
CID 15778420
(3S)-3,4-dimethyl-7-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]-2,3-dihydroinden-1-one
CID 26065402
2,3-dibromo-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 71722248
3,6-dibromo-2,5-dithiophen-2-ylthieno[3,2-b]thiophene
CID 100972748
2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
CID 142643105
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide
CID 10517928
3-methoxy-2-thiophen-2-ylthiophene
CID 18353954

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride?
The IUPAC name of (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride (CID 23656712) is (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride.
What is the SMILES notation for (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride?
The canonical SMILES for (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride is [Cl-].[NH3+]C1CC(=O)c2c(-c3cccs3)sc(-c3cccs3)c21.
What is the InChIKey of (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride?
The InChIKey is NVJXXACQLRHUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS3.ClH/c16-8-7-9(17)13-12(8)14(10-3-1-5-18-10)20-15(13)11-4-2-6-19-11;/h1-6,8H,7,16H2;1H.
What are the key properties of (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride?
(4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride has a molecular weight of 353.92 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,3-dithiophen-2-yl-5,6-dihydrocyclopenta[c]thiophen-6-yl)azanium chloride is sourced from PubChem (CID 23656712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).