4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine

C13H6Cl4N2S2 — CID 134139754

IUPAC4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine
SMILESClc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc3ccsc23)cc1
InChIInChI=1S/C13H6Cl4N2S2/c14-7-1-3-8(4-2-7)21-11-10-9(5-6-20-10)18-12(19-11)13(15,16)17/h1-6H
InChIKeySNRCQSXZINASLP-UHFFFAOYSA-N
MW396.15 g/mol
LogP6.32
Rot. Bonds2

About 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine

4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine (PubChem CID 134139754) has the molecular formula C13H6Cl4N2S2 and a molecular weight of 396.15 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine
PubChem CID134139754
Molecular FormulaC13H6Cl4N2S2
Molecular Weight396.15 g/mol
Exact Mass393.87
IUPAC Name4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine
SMILESClc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc3ccsc23)cc1
InChIInChI=1S/C13H6Cl4N2S2/c14-7-1-3-8(4-2-7)21-11-10-9(5-6-20-10)18-12(19-11)13(15,16)17/h1-6H
InChIKeySNRCQSXZINASLP-UHFFFAOYSA-N
XLogP6.32
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.15
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine (CID 134139754) is 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine is Clc1ccc(Sc2nc(C(Cl)(Cl)Cl)nc3ccsc23)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
The InChIKey is SNRCQSXZINASLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4N2S2/c14-7-1-3-8(4-2-7)21-11-10-9(5-6-20-10)18-12(19-11)13(15,16)17/h1-6H.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine?
4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine has a molecular weight of 396.15 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2-(trichloromethyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 134139754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).