2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole

C15H9ClN2S3 — CID 80740204

IUPAC2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole
SMILESClC(c1ccccc1)c1nnc(-c2cc3sccc3s2)s1
InChIInChI=1S/C15H9ClN2S3/c16-13(9-4-2-1-3-5-9)15-18-17-14(21-15)12-8-11-10(20-12)6-7-19-11/h1-8,13H
InChIKeyRXFXOEBRHGXHBF-UHFFFAOYSA-N
MW348.91 g/mol
LogP5.81
Rot. Bonds3

About 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole

2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole (PubChem CID 80740204) has the molecular formula C15H9ClN2S3 and a molecular weight of 348.91 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole
PubChem CID80740204
Molecular FormulaC15H9ClN2S3
Molecular Weight348.91 g/mol
Exact Mass347.96
IUPAC Name2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole
SMILESClC(c1ccccc1)c1nnc(-c2cc3sccc3s2)s1
InChIInChI=1S/C15H9ClN2S3/c16-13(9-4-2-1-3-5-9)15-18-17-14(21-15)12-8-11-10(20-12)6-7-19-11/h1-8,13H
InChIKeyRXFXOEBRHGXHBF-UHFFFAOYSA-N
XLogP5.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole (CID 80740204) is 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole is ClC(c1ccccc1)c1nnc(-c2cc3sccc3s2)s1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole?
The InChIKey is RXFXOEBRHGXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S3/c16-13(9-4-2-1-3-5-9)15-18-17-14(21-15)12-8-11-10(20-12)6-7-19-11/h1-8,13H.
What are the key properties of 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole?
2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole has a molecular weight of 348.91 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazole is sourced from PubChem (CID 80740204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).