(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

C20H23N5O3S — CID 42093241

IUPAC(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCc1nnc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3CC(C)C)s1
InChIInChI=1S/C20H23N5O3S/c1-4-15-22-23-19(29-15)21-18(28)20-10-9-16(26)25(20)14-8-6-5-7-13(14)17(27)24(20)11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,21,23,28)/t20-/m1/s1
InChIKeyANHNXWQYNJNRJE-HXUWFJFHSA-N
MW413.50 g/mol
LogP2.67
Rot. Bonds5

About (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 42093241) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID42093241
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCc1nnc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3CC(C)C)s1
InChIInChI=1S/C20H23N5O3S/c1-4-15-22-23-19(29-15)21-18(28)20-10-9-16(26)25(20)14-8-6-5-7-13(14)17(27)24(20)11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,21,23,28)/t20-/m1/s1
InChIKeyANHNXWQYNJNRJE-HXUWFJFHSA-N
XLogP2.67
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51971783
N-(3-acetamidophenyl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 75269414
(3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130605
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-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46611044
(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51972660
4-ethyl-1,5-dioxo-N-(1-phenylethyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42885984
phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123831
propan-2-yl 4-[(4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]benzoate
CID 75269478
3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55404883
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55404918
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55557001

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 42093241) is (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is CCc1nnc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3CC(C)C)s1.
What is the InChIKey of (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is ANHNXWQYNJNRJE-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-15-22-23-19(29-15)21-18(28)20-10-9-16(26)25(20)14-8-6-5-7-13(14)17(27)24(20)11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,21,23,28)/t20-/m1/s1.
What are the key properties of (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
(3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 42093241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).