(4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H20N2O5S — CID 7610032

IUPAC(4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCCCC(=O)c1cccs1
InChIInChI=1S/C21H20N2O5S/c1-22-19(26)14-6-2-3-7-15(14)23-18(25)10-11-21(22,23)20(27)28-12-4-8-16(24)17-9-5-13-29-17/h2-3,5-7,9,13H,4,8,10-12H2,1H3/t21-/m0/s1
InChIKeyWYAHZEGQBOQQHT-NRFANRHFSA-N
MW412.47 g/mol
LogP2.86
Rot. Bonds6

About (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7610032) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7610032
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCCCC(=O)c1cccs1
InChIInChI=1S/C21H20N2O5S/c1-22-19(26)14-6-2-3-7-15(14)23-18(25)10-11-21(22,23)20(27)28-12-4-8-16(24)17-9-5-13-29-17/h2-3,5-7,9,13H,4,8,10-12H2,1H3/t21-/m0/s1
InChIKeyWYAHZEGQBOQQHT-NRFANRHFSA-N
XLogP2.86
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7610032) is (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCCCC(=O)c1cccs1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is WYAHZEGQBOQQHT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-22-19(26)14-6-2-3-7-15(14)23-18(25)10-11-21(22,23)20(27)28-12-4-8-16(24)17-9-5-13-29-17/h2-3,5-7,9,13H,4,8,10-12H2,1H3/t21-/m0/s1.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7610032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).