4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

C28H33N5OS3 — CID 10120116

About 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 10120116) has the molecular formula C28H33N5OS3 and a molecular weight of 551.81 g/mol. Its IUPAC name is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• PubChem CID: 10120116
• Molecular Formula: C28H33N5OS3
• Molecular Weight: 551.81 g/mol
• Exact Mass: 551.18
• IUPAC Name: 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• SMILES: CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCSC4)c3)n2)c(C2CCCCC2)c1C#N
• InChI: InChI=1S/C28H33N5OS3/c1-35-27-23(18-29)25(20-7-3-2-4-8-20)26(37-27)24-11-12-30-28(32-24)31-21-9-5-10-22(17-21)34-15-6-13-33-14-16-36-19-33/h5,9-12,17,20H,2-4,6-8,13-16,19H2,1H3,(H,30,31,32)
• InChIKey: VUJLOQPOSQLIBY-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.81
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 10120116) is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

What is the SMILES notation for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The canonical SMILES for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCSC4)c3)n2)c(C2CCCCC2)c1C#N.

What is the InChIKey of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The InChIKey is VUJLOQPOSQLIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS3/c1-35-27-23(18-29)25(20-7-3-2-4-8-20)26(37-27)24-11-12-30-28(32-24)31-21-9-5-10-22(17-21)34-15-6-13-33-14-16-36-19-33/h5,9-12,17,20H,2-4,6-8,13-16,19H2,1H3,(H,30,31,32).

What are the key properties of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 551.81 g/mol, XLogP of 7.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 10120116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).