diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate

C28H30N4O6S — CID 14256696

About diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate (PubChem CID 14256696) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate
• PubChem CID: 14256696
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate
• SMILES: C#CCN(Cc1ccc2[nH]c(=S)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1
• InChI: InChI=1S/C28H30N4O6S/c1-4-15-32(17-18-7-12-22-21(16-18)26(35)31-28(39)30-22)20-10-8-19(9-11-20)25(34)29-23(27(36)38-6-3)13-14-24(33)37-5-2/h1,7-12,16,23H,5-6,13-15,17H2,2-3H3,(H,29,34)(H2,30,31,35,39)/t23-/m0/s1
• InChIKey: OWTXLTSXICPENA-QHCPKHFHSA-N
• XLogP: 3.23
• TPSA: 133.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate (CID 14256696) is diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate is C#CCN(Cc1ccc2[nH]c(=S)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1.

What is the InChIKey of diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate?

The InChIKey is OWTXLTSXICPENA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-4-15-32(17-18-7-12-22-21(16-18)26(35)31-28(39)30-22)20-10-8-19(9-11-20)25(34)29-23(27(36)38-6-3)13-14-24(33)37-5-2/h1,7-12,16,23H,5-6,13-15,17H2,2-3H3,(H,29,34)(H2,30,31,35,39)/t23-/m0/s1.

What are the key properties of diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate?

diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate has a molecular weight of 550.64 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 14256696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).