ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C32H27N5O3S2 — CID 23746228

About ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23746228) has the molecular formula C32H27N5O3S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
• PubChem CID: 23746228
• Molecular Formula: C32H27N5O3S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.16
• IUPAC Name: ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)sc2c1CCc1ccccc1-2
• InChI: InChI=1S/C32H27N5O3S2/c1-3-40-32(39)27-22-13-12-19-6-4-5-7-21(19)28(22)42-31(27)36-25(38)14-15-41-30-24(17-34)26(23(16-33)29(35)37-30)20-10-8-18(2)9-11-20/h4-11H,3,12-15H2,1-2H3,(H2,35,37)(H,36,38)
• InChIKey: WYWPNKSVUIIENF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 141.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

The IUPAC name of ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23746228) is ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

The canonical SMILES for ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)sc2c1CCc1ccccc1-2.

What is the InChIKey of ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

The InChIKey is WYWPNKSVUIIENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3S2/c1-3-40-32(39)27-22-13-12-19-6-4-5-7-21(19)28(22)42-31(27)36-25(38)14-15-41-30-24(17-34)26(23(16-33)29(35)37-30)20-10-8-18(2)9-11-20/h4-11H,3,12-15H2,1-2H3,(H2,35,37)(H,36,38).

What are the key properties of ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?

ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 593.73 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23746228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).