methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

C43H37N3O5S2 — CID 19052887

About methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 19052887) has the molecular formula C43H37N3O5S2 and a molecular weight of 739.92 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• PubChem CID: 19052887
• Molecular Formula: C43H37N3O5S2
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.22
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC
• InChI: InChI=1S/C43H37N3O5S2/c1-4-37(41(49)46-42-38(43(50)51-3)35(26-52-42)29-22-20-27(2)21-23-29)53-33-18-11-17-32(25-33)44-40(48)36(45-39(47)30-13-6-5-7-14-30)24-31-16-10-15-28-12-8-9-19-34(28)31/h5-26,37H,4H2,1-3H3,(H,44,48)(H,45,47)(H,46,49)/b36-24+
• InChIKey: JAYKYIXMNBVCDU-XBQJKBNESA-N
• XLogP: 9.58
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 19052887) is methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1scc(-c2ccc(C)cc2)c1C(=O)OC.

What is the InChIKey of methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

The InChIKey is JAYKYIXMNBVCDU-XBQJKBNESA-N. The full InChI is InChI=1S/C43H37N3O5S2/c1-4-37(41(49)46-42-38(43(50)51-3)35(26-52-42)29-22-20-27(2)21-23-29)53-33-18-11-17-32(25-33)44-40(48)36(45-39(47)30-13-6-5-7-14-30)24-31-16-10-15-28-12-8-9-19-34(28)31/h5-26,37H,4H2,1-3H3,(H,44,48)(H,45,47)(H,46,49)/b36-24+.

What are the key properties of methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate?

methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 739.92 g/mol, XLogP of 9.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19052887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).