CID 88974045

C14H4BBrN2S3 — CID 88974045

IUPAC—
SMILES[B]c1ccc(-c2sc(-c3ccc(Br)s3)c(C#N)c2C#N)s1
InChIInChI=1S/C14H4BBrN2S3/c15-11-3-1-9(19-11)13-7(5-17)8(6-18)14(21-13)10-2-4-12(16)20-10/h1-4H
InChIKeyHSGJKQSZASVKDW-UHFFFAOYSA-N
MW387.12 g/mol
LogP4.50
Rot. Bonds2

About CID 88974045

CID 88974045 (PubChem CID 88974045) has the molecular formula C14H4BBrN2S3 and a molecular weight of 387.12 g/mol.

Molecular Properties

Compound NameCID 88974045
PubChem CID88974045
Molecular FormulaC14H4BBrN2S3
Molecular Weight387.12 g/mol
Exact Mass385.88
IUPAC Name—
SMILES[B]c1ccc(-c2sc(-c3ccc(Br)s3)c(C#N)c2C#N)s1
InChIInChI=1S/C14H4BBrN2S3/c15-11-3-1-9(19-11)13-7(5-17)8(6-18)14(21-13)10-2-4-12(16)20-10/h1-4H
InChIKeyHSGJKQSZASVKDW-UHFFFAOYSA-N
XLogP4.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 88974045 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-5-(5-bromothiophen-2-yl)-1,2-oxazole-4-carbonitrile
CID 83743341
4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 90861121
CID 175506000
CID 175506000
5-(5-bromothiophen-2-yl)-1,2-oxazole-4-carbonitrile
CID 83730176
2-amino-4-(5-bromothiophen-2-yl)-6-(2-fluorophenyl)pyridine-3-carbonitrile
CID 5119571
[5-[5-(5-bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl] thiocyanate
CID 102299234
2,5-dibromothiophene-3,4-dicarbonitrile
CID 59523037
6,14-bis(5-bromothiophen-2-yl)-5-methyl-15-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,13,17-pentathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene;4,11-bis(5-bromothiophen-2-yl)-5-methyl-12-trideca-1,3,5,7,9,11-hexaynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 123832875
2,5-bis(3-methylthiophen-2-yl)thiophene-3,4-dicarbonitrile
CID 146403920
2-(5-bromothiophen-2-yl)-1-methylbenzimidazole-4-carbonitrile
CID 113445205
6-(5-bromothiophen-2-yl)-2-(methylamino)pyridine-3-carbonitrile
CID 62198063
2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile
CID 116973883

Frequently Asked Questions

What is the IUPAC name of CID 88974045?
The IUPAC name of CID 88974045 (CID 88974045) is not available.
What is the SMILES notation for CID 88974045?
The canonical SMILES for CID 88974045 is [B]c1ccc(-c2sc(-c3ccc(Br)s3)c(C#N)c2C#N)s1.
What is the InChIKey of CID 88974045?
The InChIKey is HSGJKQSZASVKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4BBrN2S3/c15-11-3-1-9(19-11)13-7(5-17)8(6-18)14(21-13)10-2-4-12(16)20-10/h1-4H.
What are the key properties of CID 88974045?
CID 88974045 has a molecular weight of 387.12 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88974045 is sourced from PubChem (CID 88974045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).