ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

C35H30N4O5S3 — CID 19714851

About ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19714851) has the molecular formula C35H30N4O5S3 and a molecular weight of 682.85 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 19714851
• Molecular Formula: C35H30N4O5S3
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.14
• IUPAC Name: ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c2ccccc2)n1
• InChI: InChI=1S/C35H30N4O5S3/c1-2-44-30(40)20-27-22-46-35(37-27)39-34(43)31(24-9-5-3-6-10-24)47-28-15-13-26(14-16-28)36-33(42)29(19-23-17-18-45-21-23)38-32(41)25-11-7-4-8-12-25/h3-19,21-22,31H,2,20H2,1H3,(H,36,42)(H,38,41)(H,37,39,43)/b29-19-
• InChIKey: QWVSJVDETASGKS-CEUNXORHSA-N
• XLogP: 7.19
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19714851) is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c2ccccc2)n1.

What is the InChIKey of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is QWVSJVDETASGKS-CEUNXORHSA-N. The full InChI is InChI=1S/C35H30N4O5S3/c1-2-44-30(40)20-27-22-46-35(37-27)39-34(43)31(24-9-5-3-6-10-24)47-28-15-13-26(14-16-28)36-33(42)29(19-23-17-18-45-21-23)38-32(41)25-11-7-4-8-12-25/h3-19,21-22,31H,2,20H2,1H3,(H,36,42)(H,38,41)(H,37,39,43)/b29-19-.

What are the key properties of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 682.85 g/mol, XLogP of 7.19, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19714851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).