2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide

C22H22N4O4S — CID 55606934

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C22H22N4O4S/c1-22-11-10-20(29)26(22)16-8-4-2-6-14(16)21(30)25(22)12-19(28)24-15-7-3-5-9-17(15)31-13-18(23)27/h2-9H,10-13H2,1H3,(H2,23,27)(H,24,28)
InChIKeyJXJUYBZRSDZXEL-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.20
Rot. Bonds6

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide (PubChem CID 55606934) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide
PubChem CID55606934
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C22H22N4O4S/c1-22-11-10-20(29)26(22)16-8-4-2-6-14(16)21(30)25(22)12-19(28)24-15-7-3-5-9-17(15)31-13-18(23)27/h2-9H,10-13H2,1H3,(H2,23,27)(H,24,28)
InChIKeyJXJUYBZRSDZXEL-UHFFFAOYSA-N
XLogP2.20
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]phenyl]acetamide
CID 55670080
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 55584564
2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(2,6-diethylphenyl)acetamide
CID 38688207
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 154737081
methyl 5-[[2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetyl]amino]thiophene-2-carboxylate
CID 39103573
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]propanamide
CID 95134994
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 166190560
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55606473
2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
CID 55605687
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 55631735

Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide (CID 55606934) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide?
The InChIKey is JXJUYBZRSDZXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-22-11-10-20(29)26(22)16-8-4-2-6-14(16)21(30)25(22)12-19(28)24-15-7-3-5-9-17(15)31-13-18(23)27/h2-9H,10-13H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide has a molecular weight of 438.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 55606934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).