5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

C23H16ClN3S2 — CID 10203204

IUPAC5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C23H16ClN3S2/c1-28-23-19(14-25)21(15-7-9-17(24)10-8-15)22(29-23)16-11-12-26-20(13-16)27-18-5-3-2-4-6-18/h2-13H,1H3,(H,26,27)
InChIKeySIGVFONVYWQHEK-UHFFFAOYSA-N
MW433.99 g/mol
LogP7.47
Rot. Bonds5

About 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10203204) has the molecular formula C23H16ClN3S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10203204
Molecular FormulaC23H16ClN3S2
Molecular Weight433.99 g/mol
Exact Mass433.05
IUPAC Name5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C23H16ClN3S2/c1-28-23-19(14-25)21(15-7-9-17(24)10-8-15)22(29-23)16-11-12-26-20(13-16)27-18-5-3-2-4-6-18/h2-13H,1H3,(H,26,27)
InChIKeySIGVFONVYWQHEK-UHFFFAOYSA-N
XLogP7.47
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.99
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (CID 10203204) is 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3ccccc3)c2)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is SIGVFONVYWQHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3S2/c1-28-23-19(14-25)21(15-7-9-17(24)10-8-15)22(29-23)16-11-12-26-20(13-16)27-18-5-3-2-4-6-18/h2-13H,1H3,(H,26,27).
What are the key properties of 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 433.99 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10203204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).