4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline

C14H5Cl3N2S2 — CID 80722276

IUPAC4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline
SMILESClc1cc(Cl)c2nc(-c3cc4sccc4s3)nc(Cl)c2c1
InChIInChI=1S/C14H5Cl3N2S2/c15-6-3-7-12(8(16)4-6)18-14(19-13(7)17)11-5-10-9(21-11)1-2-20-10/h1-5H
InChIKeyOZERQWWRHOAMHO-UHFFFAOYSA-N
MW371.70 g/mol
LogP6.53
Rot. Bonds1

About 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline

4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline (PubChem CID 80722276) has the molecular formula C14H5Cl3N2S2 and a molecular weight of 371.70 g/mol. Its IUPAC name is 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline.

Molecular Properties

Compound Name4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline
PubChem CID80722276
Molecular FormulaC14H5Cl3N2S2
Molecular Weight371.70 g/mol
Exact Mass369.90
IUPAC Name4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline
SMILESClc1cc(Cl)c2nc(-c3cc4sccc4s3)nc(Cl)c2c1
InChIInChI=1S/C14H5Cl3N2S2/c15-6-3-7-12(8(16)4-6)18-14(19-13(7)17)11-5-10-9(21-11)1-2-20-10/h1-5H
InChIKeyOZERQWWRHOAMHO-UHFFFAOYSA-N
XLogP6.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.70
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline?
The IUPAC name of 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline (CID 80722276) is 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline.
What is the SMILES notation for 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline?
The canonical SMILES for 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline is Clc1cc(Cl)c2nc(-c3cc4sccc4s3)nc(Cl)c2c1.
What is the InChIKey of 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline?
The InChIKey is OZERQWWRHOAMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl3N2S2/c15-6-3-7-12(8(16)4-6)18-14(19-13(7)17)11-5-10-9(21-11)1-2-20-10/h1-5H.
What are the key properties of 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline?
4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline has a molecular weight of 371.70 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trichloro-2-thieno[3,2-b]thiophen-5-ylquinazoline is sourced from PubChem (CID 80722276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).