2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C22H15F3N4O2S2 — CID 4845110

IUPAC2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1nc(-c2cccs2)nc2ccccc12)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H15F3N4O2S2/c23-13-7-8-15(20(25)19(13)24)27-17(30)10-26-18(31)11-33-22-12-4-1-2-5-14(12)28-21(29-22)16-6-3-9-32-16/h1-9H,10-11H2,(H,26,31)(H,27,30)
InChIKeyAOKGKEFSXNEIBE-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.62
Rot. Bonds7

About 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 4845110) has the molecular formula C22H15F3N4O2S2 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID4845110
Molecular FormulaC22H15F3N4O2S2
Molecular Weight488.52 g/mol
Exact Mass488.06
IUPAC Name2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSc1nc(-c2cccs2)nc2ccccc12)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H15F3N4O2S2/c23-13-7-8-15(20(25)19(13)24)27-17(30)10-26-18(31)11-33-22-12-4-1-2-5-14(12)28-21(29-22)16-6-3-9-32-16/h1-9H,10-11H2,(H,26,31)(H,27,30)
InChIKeyAOKGKEFSXNEIBE-UHFFFAOYSA-N
XLogP4.62
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 4845110) is 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is O=C(CSc1nc(-c2cccs2)nc2ccccc12)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is AOKGKEFSXNEIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S2/c23-13-7-8-15(20(25)19(13)24)27-17(30)10-26-18(31)11-33-22-12-4-1-2-5-14(12)28-21(29-22)16-6-3-9-32-16/h1-9H,10-11H2,(H,26,31)(H,27,30).
What are the key properties of 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 488.52 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 4845110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).