ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate

C30H31N3O5S — CID 19300473

About ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate

ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate (PubChem CID 19300473) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
• PubChem CID: 19300473
• Molecular Formula: C30H31N3O5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.20
• IUPAC Name: ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate
• SMILES: CCOC(=O)CC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H31N3O5S/c1-4-38-28(35)19-25(34)20-39-26-12-8-11-23(18-26)31-30(37)27(32-29(36)22-9-6-5-7-10-22)17-21-13-15-24(16-14-21)33(2)3/h5-18H,4,19-20H2,1-3H3,(H,31,37)(H,32,36)/b27-17+
• InChIKey: QRXGFOVGSUVTDZ-WPWMEQJKSA-N
• XLogP: 4.78
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

The IUPAC name of ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate (CID 19300473) is ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate.

What is the SMILES notation for ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

The canonical SMILES for ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1.

What is the InChIKey of ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

The InChIKey is QRXGFOVGSUVTDZ-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-4-38-28(35)19-25(34)20-39-26-12-8-11-23(18-26)31-30(37)27(32-29(36)22-9-6-5-7-10-22)17-21-13-15-24(16-14-21)33(2)3/h5-18H,4,19-20H2,1-3H3,(H,31,37)(H,32,36)/b27-17+.

What are the key properties of ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate?

ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate has a molecular weight of 545.66 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 19300473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).