4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid

C31H29N5O5S3 — CID 58644331

About 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid

4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid (PubChem CID 58644331) has the molecular formula C31H29N5O5S3 and a molecular weight of 647.80 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid
• PubChem CID: 58644331
• Molecular Formula: C31H29N5O5S3
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.13
• IUPAC Name: 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid
• SMILES: Nc1ncc2ccc(-c3csc(/C=C4\SC(=S)N(CCCOc5ccc(C(=O)O)cc5CN5CCOCC5)C4=O)c3)cc2n1
• InChI: InChI=1S/C31H29N5O5S3/c32-30-33-16-21-3-2-19(14-25(21)34-30)23-13-24(43-18-23)15-27-28(37)36(31(42)44-27)6-1-9-41-26-5-4-20(29(38)39)12-22(26)17-35-7-10-40-11-8-35/h2-5,12-16,18H,1,6-11,17H2,(H,38,39)(H2,32,33,34)/b27-15-
• InChIKey: HUEAGFAVMMLNSY-DICXZTSXSA-N
• XLogP: 5.14
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid (CID 58644331) is 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid is Nc1ncc2ccc(-c3csc(/C=C4\SC(=S)N(CCCOc5ccc(C(=O)O)cc5CN5CCOCC5)C4=O)c3)cc2n1.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

The InChIKey is HUEAGFAVMMLNSY-DICXZTSXSA-N. The full InChI is InChI=1S/C31H29N5O5S3/c32-30-33-16-21-3-2-19(14-25(21)34-30)23-13-24(43-18-23)15-27-28(37)36(31(42)44-27)6-1-9-41-26-5-4-20(29(38)39)12-22(26)17-35-7-10-40-11-8-35/h2-5,12-16,18H,1,6-11,17H2,(H,38,39)(H2,32,33,34)/b27-15-.

What are the key properties of 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid?

4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid has a molecular weight of 647.80 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-(2-aminoquinazolin-7-yl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-(morpholin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 58644331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).