(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C20H16N4O5S — CID 51585340

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C20H16N4O5S/c1-22-17(27)13-4-2-3-5-14(13)24-15(25)6-7-20(22,24)18(28)29-11-12-10-16(26)23-8-9-30-19(23)21-12/h2-5,8-10H,6-7,11H2,1H3/t20-/m0/s1
InChIKeySWJSWFPDIUFJGY-FQEVSTJZSA-N
MW424.44 g/mol
LogP1.41
Rot. Bonds3

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 51585340) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID51585340
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C20H16N4O5S/c1-22-17(27)13-4-2-3-5-14(13)24-15(25)6-7-20(22,24)18(28)29-11-12-10-16(26)23-8-9-30-19(23)21-12/h2-5,8-10H,6-7,11H2,1H3/t20-/m0/s1
InChIKeySWJSWFPDIUFJGY-FQEVSTJZSA-N
XLogP1.41
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate with MolForge

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Related Compounds

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43033430
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16575699
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
quinolin-8-ylmethyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18130770
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18293233
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18275898
ethyl 2-[2-[[(3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51973737
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18203608
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18266950
[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609575
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609862
[2-(ethylcarbamoylamino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609881

Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 51585340) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is SWJSWFPDIUFJGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-22-17(27)13-4-2-3-5-14(13)24-15(25)6-7-20(22,24)18(28)29-11-12-10-16(26)23-8-9-30-19(23)21-12/h2-5,8-10H,6-7,11H2,1H3/t20-/m0/s1.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 51585340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).