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

C23H23FN6O2S2 — CID 3541698

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

N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 3541698) has the molecular formula C23H23FN6O2S2 and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• PubChem CID: 3541698
• Molecular Formula: C23H23FN6O2S2
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.13
• IUPAC Name: N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
• SMILES: CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C
• InChI: InChI=1S/C23H23FN6O2S2/c1-13(26-21(32)15-8-3-5-9-17(15)24)20-28-29-23(30(20)2)33-12-19(31)27-22-16(11-25)14-7-4-6-10-18(14)34-22/h3,5,8-9,13H,4,6-7,10,12H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: SHEDRTHEAUCTKS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 112.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 3541698) is N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

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

The canonical SMILES for N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C.

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

The InChIKey is SHEDRTHEAUCTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2S2/c1-13(26-21(32)15-8-3-5-9-17(15)24)20-28-29-23(30(20)2)33-12-19(31)27-22-16(11-25)14-7-4-6-10-18(14)34-22/h3,5,8-9,13H,4,6-7,10,12H2,1-2H3,(H,26,32)(H,27,31).

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

N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 498.61 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 3541698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).