ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C27H27N3O3S2 — CID 23889473

About ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 23889473) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
• PubChem CID: 23889473
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2nc(C(C)C)ccc2C#N)sc2c1CCc1ccccc1-2
• InChI: InChI=1S/C27H27N3O3S2/c1-4-33-27(32)23-20-11-9-17-7-5-6-8-19(17)24(20)35-26(23)30-22(31)13-14-34-25-18(15-28)10-12-21(29-25)16(2)3/h5-8,10,12,16H,4,9,11,13-14H2,1-3H3,(H,30,31)
• InChIKey: OVANDLFYQSXMTK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 23889473) is ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc(C(C)C)ccc2C#N)sc2c1CCc1ccccc1-2.

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

The InChIKey is OVANDLFYQSXMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-4-33-27(32)23-20-11-9-17-7-5-6-8-19(17)24(20)35-26(23)30-22(31)13-14-34-25-18(15-28)10-12-21(29-25)16(2)3/h5-8,10,12,16H,4,9,11,13-14H2,1-3H3,(H,30,31).

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

ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 505.67 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 23889473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).