ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H33N3O3S2 — CID 23746224

About ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23746224) has the molecular formula C26H33N3O3S2 and a molecular weight of 499.70 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 23746224
• Molecular Formula: C26H33N3O3S2
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.20
• IUPAC Name: ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCSc2nc(C)cc(C)c2C#N)sc2c1CCC(C(C)(C)C)C2
• InChI: InChI=1S/C26H33N3O3S2/c1-7-32-25(31)22-18-9-8-17(26(4,5)6)13-20(18)34-24(22)29-21(30)10-11-33-23-19(14-27)15(2)12-16(3)28-23/h12,17H,7-11,13H2,1-6H3,(H,29,30)
• InChIKey: BSNUDLVVITYYCB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23746224) is ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSc2nc(C)cc(C)c2C#N)sc2c1CCC(C(C)(C)C)C2.

What is the InChIKey of ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is BSNUDLVVITYYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S2/c1-7-32-25(31)22-18-9-8-17(26(4,5)6)13-20(18)34-24(22)29-21(30)10-11-33-23-19(14-27)15(2)12-16(3)28-23/h12,17H,7-11,13H2,1-6H3,(H,29,30).

What are the key properties of ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 499.70 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-tert-butyl-2-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23746224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).