5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile

C23H16ClN3S3 — CID 2821060

IUPAC5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(SCc3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H16ClN3S3/c1-28-22-18(13-25)20(16-5-3-2-4-6-16)21(30-22)19-11-12-26-23(27-19)29-14-15-7-9-17(24)10-8-15/h2-12H,14H2,1H3
InChIKeyXKXGCHBTPBYGAP-UHFFFAOYSA-N
MW466.06 g/mol
LogP7.41
Rot. Bonds6

About 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile

5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile (PubChem CID 2821060) has the molecular formula C23H16ClN3S3 and a molecular weight of 466.06 g/mol. Its IUPAC name is 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
PubChem CID2821060
Molecular FormulaC23H16ClN3S3
Molecular Weight466.06 g/mol
Exact Mass465.02
IUPAC Name5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(SCc3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C23H16ClN3S3/c1-28-22-18(13-25)20(16-5-3-2-4-6-16)21(30-22)19-11-12-26-23(27-19)29-14-15-7-9-17(24)10-8-15/h2-12H,14H2,1H3
InChIKeyXKXGCHBTPBYGAP-UHFFFAOYSA-N
XLogP7.41
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.06
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile (CID 2821060) is 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(SCc3ccc(Cl)cc3)n2)c(-c2ccccc2)c1C#N.
What is the InChIKey of 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
The InChIKey is XKXGCHBTPBYGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3S3/c1-28-22-18(13-25)20(16-5-3-2-4-6-16)21(30-22)19-11-12-26-23(27-19)29-14-15-7-9-17(24)10-8-15/h2-12H,14H2,1H3.
What are the key properties of 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile?
5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile has a molecular weight of 466.06 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 2821060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).