1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine

C28H19NS3 — CID 170543824

IUPAC1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)c1cc(-c2nccc3c2sc2ccccc23)cc2sc3sc4ccccc4c3c12
InChIInChI=1S/C28H19NS3/c1-15(2)20-13-16(26-27-18(11-12-29-26)17-7-3-5-9-21(17)30-27)14-23-24(20)25-19-8-4-6-10-22(19)31-28(25)32-23/h3-15H,1-2H3
InChIKeyKLZQJZQVGSRFAD-UHFFFAOYSA-N
MW465.67 g/mol
LogP9.82
Rot. Bonds2

About 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine

1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 170543824) has the molecular formula C28H19NS3 and a molecular weight of 465.67 g/mol. Its IUPAC name is 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID170543824
Molecular FormulaC28H19NS3
Molecular Weight465.67 g/mol
Exact Mass465.07
IUPAC Name1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCC(C)c1cc(-c2nccc3c2sc2ccccc23)cc2sc3sc4ccccc4c3c12
InChIInChI=1S/C28H19NS3/c1-15(2)20-13-16(26-27-18(11-12-29-26)17-7-3-5-9-21(17)30-27)14-23-24(20)25-19-8-4-6-10-22(19)31-28(25)32-23/h3-15H,1-2H3
InChIKeyKLZQJZQVGSRFAD-UHFFFAOYSA-N
XLogP9.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.67
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

trimethyl-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]silane
CID 166018657
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602
8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460308
7-(1,2-dimethyl-8-propan-2-ylthieno[2,3-b][1]benzothiol-6-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 170543760
trimethyl-[7-methyl-1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane
CID 170533921
1-[2-(2-phenylphenyl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155101157
[difluoro-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]methyl]-trimethylsilane
CID 170533908
10,12,14,16,18-pentathiaheptacyclo[13.10.0.02,13.03,11.04,9.017,25.019,24]pentacosa-1(15),2(13),3(11),4,6,8,17(25),19,21,23-decaene
CID 132936745
1-isoquinolin-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 168745873
1-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-1-yl]-[1]benzothiolo[2,3-c]pyridine;1-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]-[1]benzothiolo[2,3-c]pyridine;1-(9,10-diphenylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 158257639
[3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane
CID 170533877
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902

Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine (CID 170543824) is 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine is CC(C)c1cc(-c2nccc3c2sc2ccccc23)cc2sc3sc4ccccc4c3c12.
What is the InChIKey of 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is KLZQJZQVGSRFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NS3/c1-15(2)20-13-16(26-27-18(11-12-29-26)17-7-3-5-9-21(17)30-27)14-23-24(20)25-19-8-4-6-10-22(19)31-28(25)32-23/h3-15H,1-2H3.
What are the key properties of 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 465.67 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 170543824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).