[10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone

C18H8O2S5 — CID 102424318

IUPAC[10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1cc2sc3cc(C(=O)c4cccs4)sc3c2s1
InChIInChI=1S/C18H8O2S5/c19-15(9-3-1-5-21-9)11-7-13-17(24-11)18-14(23-13)8-12(25-18)16(20)10-4-2-6-22-10/h1-8H
InChIKeyKXNRWZXUMBZGHM-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.76
Rot. Bonds4

About [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone

[10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone (PubChem CID 102424318) has the molecular formula C18H8O2S5 and a molecular weight of 416.60 g/mol. Its IUPAC name is [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone
PubChem CID102424318
Molecular FormulaC18H8O2S5
Molecular Weight416.60 g/mol
Exact Mass415.91
IUPAC Name[10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)c1cc2sc3cc(C(=O)c4cccs4)sc3c2s1
InChIInChI=1S/C18H8O2S5/c19-15(9-3-1-5-21-9)11-7-13-17(24-11)18-14(23-13)8-12(25-18)16(20)10-4-2-6-22-10/h1-8H
InChIKeyKXNRWZXUMBZGHM-UHFFFAOYSA-N
XLogP6.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[5-(thiophene-2-carbonyl)thieno[3,2-b]thiophen-2-yl]-thiophen-2-ylmethanone
CID 102424317
dithiophen-2-ylmethanone;2-thiophen-2-ylthiophene
CID 161486915
oxido(thiophene-2-carbonyl)azanium
CID 141173864
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
[2-azaniumyl-4-(thiophene-2-carbonyl)phenyl]azanium chloride
CID 131667569
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
CID 11204853
CID 11204853
(3-bromophenyl)-thiophen-2-ylmethanone
CID 5305254
(3-aminophenyl)-thiophen-2-ylmethanone
CID 23009095
[2-[7-(thiophene-2-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-thiophen-2-ylmethanone
CID 169314249
(2,4-difluorophenyl)-thiophen-2-ylmethanone
CID 43160742
formaldehyde;thiophene-2-carboxylic acid
CID 158716916

Frequently Asked Questions

What is the IUPAC name of [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone (CID 102424318) is [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)c1cc2sc3cc(C(=O)c4cccs4)sc3c2s1.
What is the InChIKey of [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone?
The InChIKey is KXNRWZXUMBZGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8O2S5/c19-15(9-3-1-5-21-9)11-7-13-17(24-11)18-14(23-13)8-12(25-18)16(20)10-4-2-6-22-10/h1-8H.
What are the key properties of [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone?
[10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone has a molecular weight of 416.60 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(thiophene-2-carbonyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 102424318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).