5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

C41H30ClN3O5S — CID 22188488

About 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid

5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (PubChem CID 22188488) has the molecular formula C41H30ClN3O5S and a molecular weight of 712.23 g/mol. Its IUPAC name is 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
• PubChem CID: 22188488
• Molecular Formula: C41H30ClN3O5S
• Molecular Weight: 712.23 g/mol
• Exact Mass: 711.16
• IUPAC Name: 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C41H30ClN3O5S/c42-35-23-20-31(25-34(35)41(49)50)44-40(48)37(27-11-3-1-4-12-27)51-32-21-18-30(19-22-32)43-39(47)36(45-38(46)28-13-5-2-6-14-28)24-29-16-9-15-26-10-7-8-17-33(26)29/h1-25,37H,(H,43,47)(H,44,48)(H,45,46)(H,49,50)/b36-24-
• InChIKey: PQCLKSIGPJCZFX-IBTHDSTKSA-N
• XLogP: 9.07
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.23
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The IUPAC name of 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid (CID 22188488) is 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c2ccccc2)cc1)/C(=C/c1cccc2ccccc12)NC(=O)c1ccccc1.

What is the InChIKey of 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

The InChIKey is PQCLKSIGPJCZFX-IBTHDSTKSA-N. The full InChI is InChI=1S/C41H30ClN3O5S/c42-35-23-20-31(25-34(35)41(49)50)44-40(48)37(27-11-3-1-4-12-27)51-32-21-18-30(19-22-32)43-39(47)36(45-38(46)28-13-5-2-6-14-28)24-29-16-9-15-26-10-7-8-17-33(26)29/h1-25,37H,(H,43,47)(H,44,48)(H,45,46)(H,49,50)/b36-24-.

What are the key properties of 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid?

5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid has a molecular weight of 712.23 g/mol, XLogP of 9.07, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(Z)-2-benzamido-3-naphthalen-1-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 22188488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).