[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

C34H14N4O2S6 — CID 169314249

IUPAC[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
SMILESO=C(c1cccs1)c1nc2cc3cc4sc(-c5nc6cc7cc8sc(C(=O)c9cccs9)nc8cc7cc6s5)nc4cc3cc2s1
InChIInChI=1S/C34H14N4O2S6/c39-29(23-3-1-5-41-23)31-35-19-7-15-13-27-21(9-17(15)11-25(19)43-31)37-33(45-27)34-38-22-10-18-12-26-20(8-16(18)14-28(22)46-34)36-32(44-26)30(40)24-4-2-6-42-24/h1-14H
InChIKeyRIJUOOQFYLLLOJ-UHFFFAOYSA-N
MW702.91 g/mol
LogP10.68
Rot. Bonds5

About [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

[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 (PubChem CID 169314249) has the molecular formula C34H14N4O2S6 and a molecular weight of 702.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169314249
Molecular FormulaC34H14N4O2S6
Molecular Weight702.91 g/mol
Exact Mass701.94
IUPAC Name[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
SMILESO=C(c1cccs1)c1nc2cc3cc4sc(-c5nc6cc7cc8sc(C(=O)c9cccs9)nc8cc7cc6s5)nc4cc3cc2s1
InChIInChI=1S/C34H14N4O2S6/c39-29(23-3-1-5-41-23)31-35-19-7-15-13-27-21(9-17(15)11-25(19)43-31)37-33(45-27)34-38-22-10-18-12-26-20(8-16(18)14-28(22)46-34)36-32(44-26)30(40)24-4-2-6-42-24/h1-14H
InChIKeyRIJUOOQFYLLLOJ-UHFFFAOYSA-N
XLogP10.68
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Related Compounds

[5-(thiophene-2-carbonyl)thieno[3,2-b]thiophen-2-yl]-thiophen-2-ylmethanone
CID 102424317
[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
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7524846
[2-[7-[5-(2,3,4-trifluorobenzoyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-1,3-thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
CID 169314076
dithiophen-2-ylmethanone;2-thiophen-2-ylthiophene
CID 161486915
1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
CID 46894467
N-[3-(thiophene-2-carbonylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 30370193
(2-chlorothieno[3,2-d]pyrimidin-4-yl)-thiophen-2-ylmethanone
CID 22674463
N-(6-tert-butyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 53268944
(3-bromophenyl)-thiophen-2-ylmethanone
CID 5305254
[5-[17-[2-(2,3,4,5,6-pentafluorobenzoyl)-1,3-thiazol-5-yl]-6,16-dithia-8,18-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),2,4,7,9,11,13,15(19),17-nonaen-7-yl]-1,3-thiazol-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 169314081

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cccs1)c1nc2cc3cc4sc(-c5nc6cc7cc8sc(C(=O)c9cccs9)nc8cc7cc6s5)nc4cc3cc2s1.
What is the InChIKey of [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?
The InChIKey is RIJUOOQFYLLLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14N4O2S6/c39-29(23-3-1-5-41-23)31-35-19-7-15-13-27-21(9-17(15)11-25(19)43-31)37-33(45-27)34-38-22-10-18-12-26-20(8-16(18)14-28(22)46-34)36-32(44-26)30(40)24-4-2-6-42-24/h1-14H.
What are the key properties of [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?
[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 has a molecular weight of 702.91 g/mol, XLogP of 10.68, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 169314249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).