N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C24H23FN6O2S2 — CID 126362826

About N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 126362826) has the molecular formula C24H23FN6O2S2 and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
• PubChem CID: 126362826
• Molecular Formula: C24H23FN6O2S2
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.13
• IUPAC Name: N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
• SMILES: C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C24H23FN6O2S2/c1-2-11-31-20(13-27-22(33)16-8-3-5-9-18(16)25)29-30-24(31)34-14-21(32)28-23-17(12-26)15-7-4-6-10-19(15)35-23/h2-3,5,8-9H,1,4,6-7,10-11,13-14H2,(H,27,33)(H,28,32)
• InChIKey: JRERNJMHLJSOPU-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

The IUPAC name of N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 126362826) is N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

What is the SMILES notation for N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

The canonical SMILES for N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

The InChIKey is JRERNJMHLJSOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S2/c1-2-11-31-20(13-27-22(33)16-8-3-5-9-18(16)25)29-30-24(31)34-14-21(32)28-23-17(12-26)15-7-4-6-10-19(15)35-23/h2-3,5,8-9H,1,4,6-7,10-11,13-14H2,(H,27,33)(H,28,32).

What are the key properties of N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?

N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 510.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 126362826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).