4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile

C16H9Cl2N3S2 — CID 507179

IUPAC4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccc(Cl)cc2)nc1-c1cccs1
InChIInChI=1S/C16H9Cl2N3S2/c17-11-5-3-10(4-6-11)9-23-16-20-14(13-2-1-7-22-13)12(8-19)15(18)21-16/h1-7H,9H2
InChIKeyBRQYDSJNWFQTLN-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.68
Rot. Bonds4

About 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile

4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile (PubChem CID 507179) has the molecular formula C16H9Cl2N3S2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
PubChem CID507179
Molecular FormulaC16H9Cl2N3S2
Molecular Weight378.31 g/mol
Exact Mass376.96
IUPAC Name4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccc(Cl)cc2)nc1-c1cccs1
InChIInChI=1S/C16H9Cl2N3S2/c17-11-5-3-10(4-6-11)9-23-16-20-14(13-2-1-7-22-13)12(8-19)15(18)21-16/h1-7H,9H2
InChIKeyBRQYDSJNWFQTLN-UHFFFAOYSA-N
XLogP5.68
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile (CID 507179) is 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile is N#Cc1c(Cl)nc(SCc2ccc(Cl)cc2)nc1-c1cccs1.
What is the InChIKey of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
The InChIKey is BRQYDSJNWFQTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3S2/c17-11-5-3-10(4-6-11)9-23-16-20-14(13-2-1-7-22-13)12(8-19)15(18)21-16/h1-7H,9H2.
What are the key properties of 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile?
4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile has a molecular weight of 378.31 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 507179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).