N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

C26H27N3O2S2 — CID 18909651

About N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18909651) has the molecular formula C26H27N3O2S2 and a molecular weight of 477.66 g/mol. Its IUPAC name is N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
• PubChem CID: 18909651
• Molecular Formula: C26H27N3O2S2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 477.15
• IUPAC Name: N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2scc(-c3ccc(C)cc3)c2C#N)c1
• InChI: InChI=1S/C26H27N3O2S2/c1-4-5-9-24(30)28-20-7-6-8-21(14-20)33-18(3)25(31)29-26-22(15-27)23(16-32-26)19-12-10-17(2)11-13-19/h6-8,10-14,16,18H,4-5,9H2,1-3H3,(H,28,30)(H,29,31)
• InChIKey: MKNUQUJTGUZNJF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?

The IUPAC name of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (CID 18909651) is N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

What is the SMILES notation for N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?

The canonical SMILES for N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C)C(=O)Nc2scc(-c3ccc(C)cc3)c2C#N)c1.

What is the InChIKey of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?

The InChIKey is MKNUQUJTGUZNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S2/c1-4-5-9-24(30)28-20-7-6-8-21(14-20)33-18(3)25(31)29-26-22(15-27)23(16-32-26)19-12-10-17(2)11-13-19/h6-8,10-14,16,18H,4-5,9H2,1-3H3,(H,28,30)(H,29,31).

What are the key properties of N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?

N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 477.66 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18909651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).