propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate

C28H23N3O4S — CID 40883667

About propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate

propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate (PubChem CID 40883667) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
• PubChem CID: 40883667
• Molecular Formula: C28H23N3O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.14
• IUPAC Name: propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
• SMILES: CC(C)OC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)c1
• InChI: InChI=1S/C28H23N3O4S/c1-17(2)35-28(34)21-8-5-9-22(13-21)30-24(32)14-31-16-29-26-25(27(31)33)23(15-36-26)20-11-10-18-6-3-4-7-19(18)12-20/h3-13,15-17H,14H2,1-2H3,(H,30,32)
• InChIKey: NDMZTSCNKFDGEK-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?

The IUPAC name of propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate (CID 40883667) is propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate.

What is the SMILES notation for propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?

The canonical SMILES for propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)Cn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)c1.

What is the InChIKey of propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?

The InChIKey is NDMZTSCNKFDGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-17(2)35-28(34)21-8-5-9-22(13-21)30-24(32)14-31-16-29-26-25(27(31)33)23(15-36-26)20-11-10-18-6-3-4-7-19(18)12-20/h3-13,15-17H,14H2,1-2H3,(H,30,32).

What are the key properties of propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate?

propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate has a molecular weight of 497.58 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[2-(5-naphthalen-2-yl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 40883667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).