(2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H18N2O5S — CID 7736813

IUPAC(2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESO=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)c1cccs1
InChIInChI=1S/C21H18N2O5S/c24-16(17-6-3-11-29-17)12-28-20(27)21-10-9-18(25)23(21)15-5-2-1-4-14(15)19(26)22(21)13-7-8-13/h1-6,11,13H,7-10,12H2/t21-/m1/s1
InChIKeyVBCNQIVPPSPLKZ-OAQYLSRUSA-N
MW410.45 g/mol
LogP2.62
Rot. Bonds5

About (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7736813) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7736813
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESO=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)c1cccs1
InChIInChI=1S/C21H18N2O5S/c24-16(17-6-3-11-29-17)12-28-20(27)21-10-9-18(25)23(21)15-5-2-1-4-14(15)19(26)22(21)13-7-8-13/h1-6,11,13H,7-10,12H2/t21-/m1/s1
InChIKeyVBCNQIVPPSPLKZ-OAQYLSRUSA-N
XLogP2.62
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7736813) is (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is VBCNQIVPPSPLKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-16(17-6-3-11-29-17)12-28-20(27)21-10-9-18(25)23(21)15-5-2-1-4-14(15)19(26)22(21)13-7-8-13/h1-6,11,13H,7-10,12H2/t21-/m1/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7736813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).