3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide

C23H27N3O3S — CID 37033006

About 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide

3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide (PubChem CID 37033006) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide
• PubChem CID: 37033006
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide
• SMILES: CC(C)[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1cccs1
• InChI: InChI=1S/C23H27N3O3S/c1-15(2)21(18-9-6-14-30-18)24-19(27)11-13-25-22(29)16-7-4-5-8-17(16)26-20(28)10-12-23(25,26)3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,27)/t21-,23+/m0/s1
• InChIKey: OSBKWEMRUUZUNG-JTHBVZDNSA-N
• XLogP: 3.95
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide?

The IUPAC name of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide (CID 37033006) is 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide.

What is the SMILES notation for 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide?

The canonical SMILES for 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide is CC(C)[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1cccs1.

What is the InChIKey of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide?

The InChIKey is OSBKWEMRUUZUNG-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15(2)21(18-9-6-14-30-18)24-19(27)11-13-25-22(29)16-7-4-5-8-17(16)26-20(28)10-12-23(25,26)3/h4-9,14-15,21H,10-13H2,1-3H3,(H,24,27)/t21-,23+/m0/s1.

What are the key properties of 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide?

3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide has a molecular weight of 425.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]propanamide is sourced from PubChem (CID 37033006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).