[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H20N2O5S — CID 7610067

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c(C)s1
InChIInChI=1S/C21H20N2O5S/c1-12-10-15(13(2)29-12)17(24)11-28-20(27)21-9-8-18(25)23(21)16-7-5-4-6-14(16)19(26)22(21)3/h4-7,10H,8-9,11H2,1-3H3/t21-/m0/s1
InChIKeyLEWBQPZSLCIXDU-NRFANRHFSA-N
MW412.47 g/mol
LogP2.70
Rot. Bonds4

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7610067) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7610067
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c(C)s1
InChIInChI=1S/C21H20N2O5S/c1-12-10-15(13(2)29-12)17(24)11-28-20(27)21-9-8-18(25)23(21)16-7-5-4-6-14(16)19(26)22(21)3/h4-7,10H,8-9,11H2,1-3H3/t21-/m0/s1
InChIKeyLEWBQPZSLCIXDU-NRFANRHFSA-N
XLogP2.70
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7610067) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is Cc1cc(C(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is LEWBQPZSLCIXDU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-12-10-15(13(2)29-12)17(24)11-28-20(27)21-9-8-18(25)23(21)16-7-5-4-6-14(16)19(26)22(21)3/h4-7,10H,8-9,11H2,1-3H3/t21-/m0/s1.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (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 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7610067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).