3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

C30H25N3O5S2 — CID 22189480

About 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 22189480) has the molecular formula C30H25N3O5S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
• PubChem CID: 22189480
• Molecular Formula: C30H25N3O5S2
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.12
• IUPAC Name: 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C30H25N3O5S2/c1-19-9-10-21(30(37)38)16-25(19)32-27(34)18-40-23-13-11-22(12-14-23)31-29(36)26(17-24-8-5-15-39-24)33-28(35)20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38)/b26-17-
• InChIKey: JBYNYMYQTLMTFI-ONUIUJJFSA-N
• XLogP: 5.90
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	5.90
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 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The IUPAC name of 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 22189480) is 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

What is the SMILES notation for 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The canonical SMILES for 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

The InChIKey is JBYNYMYQTLMTFI-ONUIUJJFSA-N. The full InChI is InChI=1S/C30H25N3O5S2/c1-19-9-10-21(30(37)38)16-25(19)32-27(34)18-40-23-13-11-22(12-14-23)31-29(36)26(17-24-8-5-15-39-24)33-28(35)20-6-3-2-4-7-20/h2-17H,18H2,1H3,(H,31,36)(H,32,34)(H,33,35)(H,37,38)/b26-17-.

What are the key properties of 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?

3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 571.68 g/mol, XLogP of 5.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 22189480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).