3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

C38H30ClN3O5S — CID 19305877

About 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (PubChem CID 19305877) has the molecular formula C38H30ClN3O5S and a molecular weight of 676.19 g/mol. Its IUPAC name is 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
• PubChem CID: 19305877
• Molecular Formula: C38H30ClN3O5S
• Molecular Weight: 676.19 g/mol
• Exact Mass: 675.16
• IUPAC Name: 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)C(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)c1ccccc1
• InChI: InChI=1S/C38H30ClN3O5S/c1-24-18-19-28(38(46)47)22-32(24)41-37(45)34(26-11-4-2-5-12-26)48-31-17-9-16-30(23-31)40-36(44)33(21-25-10-8-15-29(39)20-25)42-35(43)27-13-6-3-7-14-27/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b33-21-
• InChIKey: BEGKLBDGWYDEFC-HWIUFGAZSA-N
• XLogP: 8.23
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.19
LogP ≤ 5	8.23
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 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (CID 19305877) is 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)c1ccccc1.

What is the InChIKey of 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

The InChIKey is BEGKLBDGWYDEFC-HWIUFGAZSA-N. The full InChI is InChI=1S/C38H30ClN3O5S/c1-24-18-19-28(38(46)47)22-32(24)41-37(45)34(26-11-4-2-5-12-26)48-31-17-9-16-30(23-31)40-36(44)33(21-25-10-8-15-29(39)20-25)42-35(43)27-13-6-3-7-14-27/h2-23,34H,1H3,(H,40,44)(H,41,45)(H,42,43)(H,46,47)/b33-21-.

What are the key properties of 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?

3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 676.19 g/mol, XLogP of 8.23, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 19305877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).