5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

C33H28ClN3O6S — CID 19309105

About 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid

5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (PubChem CID 19309105) has the molecular formula C33H28ClN3O6S and a molecular weight of 630.12 g/mol. Its IUPAC name is 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
• PubChem CID: 19309105
• Molecular Formula: C33H28ClN3O6S
• Molecular Weight: 630.12 g/mol
• Exact Mass: 629.14
• IUPAC Name: 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
• SMILES: COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1
• InChI: InChI=1S/C33H28ClN3O6S/c1-20(30(38)35-24-15-16-27(34)26(19-24)33(41)42)44-25-13-8-12-23(18-25)36-32(40)28(17-22-11-6-7-14-29(22)43-2)37-31(39)21-9-4-3-5-10-21/h3-20H,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b28-17+
• InChIKey: YTQJNEYCFNUECW-OGLMXYFKSA-N
• XLogP: 6.58
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.12
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

The IUPAC name of 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid (CID 19309105) is 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid.

What is the SMILES notation for 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

The canonical SMILES for 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C)C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1.

What is the InChIKey of 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

The InChIKey is YTQJNEYCFNUECW-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H28ClN3O6S/c1-20(30(38)35-24-15-16-27(34)26(19-24)33(41)42)44-25-13-8-12-23(18-25)36-32(40)28(17-22-11-6-7-14-29(22)43-2)37-31(39)21-9-4-3-5-10-21/h3-20H,1-2H3,(H,35,38)(H,36,40)(H,37,39)(H,41,42)/b28-17+.

What are the key properties of 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid?

5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid has a molecular weight of 630.12 g/mol, XLogP of 6.58, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 19309105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).