8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile

C18H11BrN4S — CID 69394792

IUPAC8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1cnc2sc3c(N)cccc3c2c1Nc1cccc(Br)c1
InChIInChI=1S/C18H11BrN4S/c19-11-3-1-4-12(7-11)23-16-10(8-20)9-22-18-15(16)13-5-2-6-14(21)17(13)24-18/h1-7,9H,21H2,(H,22,23)
InChIKeyKQAAKXSSLCMIQU-UHFFFAOYSA-N
MW395.29 g/mol
LogP5.41
Rot. Bonds2

About 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile

8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 69394792) has the molecular formula C18H11BrN4S and a molecular weight of 395.29 g/mol. Its IUPAC name is 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile
PubChem CID69394792
Molecular FormulaC18H11BrN4S
Molecular Weight395.29 g/mol
Exact Mass393.99
IUPAC Name8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1cnc2sc3c(N)cccc3c2c1Nc1cccc(Br)c1
InChIInChI=1S/C18H11BrN4S/c19-11-3-1-4-12(7-11)23-16-10(8-20)9-22-18-15(16)13-5-2-6-14(21)17(13)24-18/h1-7,9H,21H2,(H,22,23)
InChIKeyKQAAKXSSLCMIQU-UHFFFAOYSA-N
XLogP5.41
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.29
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile (CID 69394792) is 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile is N#Cc1cnc2sc3c(N)cccc3c2c1Nc1cccc(Br)c1.
What is the InChIKey of 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is KQAAKXSSLCMIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4S/c19-11-3-1-4-12(7-11)23-16-10(8-20)9-22-18-15(16)13-5-2-6-14(21)17(13)24-18/h1-7,9H,21H2,(H,22,23).
What are the key properties of 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile?
8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 395.29 g/mol, XLogP of 5.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-(3-bromoanilino)-[1]benzothiolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 69394792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).