2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide

C33H30N6OS — CID 23886461

About 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide (PubChem CID 23886461) has the molecular formula C33H30N6OS and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide.

Molecular Properties

• Compound Name: 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
• PubChem CID: 23886461
• Molecular Formula: C33H30N6OS
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.22
• IUPAC Name: 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)Nc3ccc4c(c3)c3ccccc3n4CC)c2C#N)cc1
• InChI: InChI=1S/C33H30N6OS/c1-4-20-11-13-21(14-12-20)30-25(18-34)31(36)38-33(26(30)19-35)41-29(5-2)32(40)37-22-15-16-28-24(17-22)23-9-7-8-10-27(23)39(28)6-3/h7-17,29H,4-6H2,1-3H3,(H2,36,38)(H,37,40)
• InChIKey: RNHTWCSQHYRZDQ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide?

The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide (CID 23886461) is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide.

What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide?

The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide is CCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)Nc3ccc4c(c3)c3ccccc3n4CC)c2C#N)cc1.

What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide?

The InChIKey is RNHTWCSQHYRZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6OS/c1-4-20-11-13-21(14-12-20)30-25(18-34)31(36)38-33(26(30)19-35)41-29(5-2)32(40)37-22-15-16-28-24(17-22)23-9-7-8-10-27(23)39(28)6-3/h7-17,29H,4-6H2,1-3H3,(H2,36,38)(H,37,40).

What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide?

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide has a molecular weight of 558.71 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(9-ethylcarbazol-3-yl)butanamide is sourced from PubChem (CID 23886461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).