2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine

C15H9Cl3N2S2 — CID 3797287

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine
SMILESClc1ccc(CSc2nccc(-c3cc(Cl)sc3Cl)n2)cc1
InChIInChI=1S/C15H9Cl3N2S2/c16-10-3-1-9(2-4-10)8-21-15-19-6-5-12(20-15)11-7-13(17)22-14(11)18/h1-7H,8H2
InChIKeyGPMFYADTXUOKHB-UHFFFAOYSA-N
MW387.74 g/mol
LogP6.46
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine

2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine (PubChem CID 3797287) has the molecular formula C15H9Cl3N2S2 and a molecular weight of 387.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine
PubChem CID3797287
Molecular FormulaC15H9Cl3N2S2
Molecular Weight387.74 g/mol
Exact Mass385.93
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine
SMILESClc1ccc(CSc2nccc(-c3cc(Cl)sc3Cl)n2)cc1
InChIInChI=1S/C15H9Cl3N2S2/c16-10-3-1-9(2-4-10)8-21-15-19-6-5-12(20-15)11-7-13(17)22-14(11)18/h1-7H,8H2
InChIKeyGPMFYADTXUOKHB-UHFFFAOYSA-N
XLogP6.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.74
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine (CID 3797287) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine is Clc1ccc(CSc2nccc(-c3cc(Cl)sc3Cl)n2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
The InChIKey is GPMFYADTXUOKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2S2/c16-10-3-1-9(2-4-10)8-21-15-19-6-5-12(20-15)11-7-13(17)22-14(11)18/h1-7H,8H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine?
2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine has a molecular weight of 387.74 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(2,5-dichlorothiophen-3-yl)pyrimidine is sourced from PubChem (CID 3797287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).