3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide

C19H16F3N3O4S3 — CID 178130763

About 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide

3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide (PubChem CID 178130763) has the molecular formula C19H16F3N3O4S3 and a molecular weight of 503.55 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide
• PubChem CID: 178130763
• Molecular Formula: C19H16F3N3O4S3
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.03
• IUPAC Name: 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide
• SMILES: COc1ccc2nc(C)nc(SCC(=O)c3ccc(C(SO)(C(N)=O)C(F)(F)F)s3)c2c1
• InChI: InChI=1S/C19H16F3N3O4S3/c1-9-24-12-4-3-10(29-2)7-11(12)16(25-9)30-8-13(26)14-5-6-15(31-14)18(32-28,17(23)27)19(20,21)22/h3-7,28H,8H2,1-2H3,(H2,23,27)
• InChIKey: AJZZIOSVVYQYJB-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide?

The IUPAC name of 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide (CID 178130763) is 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide.

What is the SMILES notation for 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide?

The canonical SMILES for 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide is COc1ccc2nc(C)nc(SCC(=O)c3ccc(C(SO)(C(N)=O)C(F)(F)F)s3)c2c1.

What is the InChIKey of 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide?

The InChIKey is AJZZIOSVVYQYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S3/c1-9-24-12-4-3-10(29-2)7-11(12)16(25-9)30-8-13(26)14-5-6-15(31-14)18(32-28,17(23)27)19(20,21)22/h3-7,28H,8H2,1-2H3,(H2,23,27).

What are the key properties of 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide?

3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide has a molecular weight of 503.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-hydroxysulfanyl-2-[5-[2-(6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]propanamide is sourced from PubChem (CID 178130763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).