3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid

C31H22Cl2FN3O5S — CID 19305146

About 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid

3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid (PubChem CID 19305146) has the molecular formula C31H22Cl2FN3O5S and a molecular weight of 638.50 g/mol. Its IUPAC name is 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
• PubChem CID: 19305146
• Molecular Formula: C31H22Cl2FN3O5S
• Molecular Weight: 638.50 g/mol
• Exact Mass: 637.06
• IUPAC Name: 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)Nc1cc(C(=O)O)ccc1Cl
• InChI: InChI=1S/C31H22Cl2FN3O5S/c32-23-10-5-11-25(34)22(23)16-27(37-29(39)18-6-2-1-3-7-18)30(40)35-20-8-4-9-21(15-20)43-17-28(38)36-26-14-19(31(41)42)12-13-24(26)33/h1-16H,17H2,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b27-16+
• InChIKey: WYRYHGXOWCVRPV-JVWAILMASA-N
• XLogP: 6.97
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.50
LogP ≤ 5	6.97
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-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?

The IUPAC name of 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid (CID 19305146) is 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?

The canonical SMILES for 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid is O=C(CSc1cccc(NC(=O)/C(=C\c2c(F)cccc2Cl)NC(=O)c2ccccc2)c1)Nc1cc(C(=O)O)ccc1Cl.

What is the InChIKey of 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?

The InChIKey is WYRYHGXOWCVRPV-JVWAILMASA-N. The full InChI is InChI=1S/C31H22Cl2FN3O5S/c32-23-10-5-11-25(34)22(23)16-27(37-29(39)18-6-2-1-3-7-18)30(40)35-20-8-4-9-21(15-20)43-17-28(38)36-26-14-19(31(41)42)12-13-24(26)33/h1-16H,17H2,(H,35,40)(H,36,38)(H,37,39)(H,41,42)/b27-16+.

What are the key properties of 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid?

3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid has a molecular weight of 638.50 g/mol, XLogP of 6.97, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 19305146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).