4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide

C21H27N3O3S — CID 52536446

IUPAC4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
SMILESC[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC1CCSCC1
InChIInChI=1S/C21H27N3O3S/c1-21-11-8-19(26)24(21)17-6-3-2-5-16(17)20(27)23(21)12-4-7-18(25)22-15-9-13-28-14-10-15/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,25)/t21-/m1/s1
InChIKeyJAIJWWCUGVZRKA-OAQYLSRUSA-N
MW401.53 g/mol
LogP2.78
Rot. Bonds5

About 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide

4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide (PubChem CID 52536446) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide.

Molecular Properties

Compound Name4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
PubChem CID52536446
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
SMILESC[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC1CCSCC1
InChIInChI=1S/C21H27N3O3S/c1-21-11-8-19(26)24(21)17-6-3-2-5-16(17)20(27)23(21)12-4-7-18(25)22-15-9-13-28-14-10-15/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,25)/t21-/m1/s1
InChIKeyJAIJWWCUGVZRKA-OAQYLSRUSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 2867455
2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 658113
3-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-phenyl-2,3-dihydro-4(1H)-quinazolinone
CID 2813225
2-(4-Methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-dihydroquinazolin-4-one
CID 2815279
N-(2,3-dimethylcyclohexyl)-4-(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)butanamide
CID 4458963
N-Cyclohexyl-2-(3-ethyl-2,4-dioxo-3,4-dihydro-2H-quinazolin-1-yl)-acetamide
CID 6502162
3-[3-(4-methylpiperidin-1-yl)propyl]-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 804867
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 3243955
2-{4-[4-(1,3-dioxohexahydroimidazo[1,5-a]pyridin-2(3H)-yl)butyl]-1-piperazinyl}-N-propylbenzamide
CID 10503960
4-[(4-oxo-2-thioxo-1,4-dihydroquinazolin-3(2H)-yl)methyl]-N-pentylcyclohexanecarboxamide
CID 15994429
N-benzyl-5-oxo-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3-carboxamide
CID 3648794
4-(2,3-dihydroindol-1-yl)-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 71657339

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide?
The IUPAC name of 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide (CID 52536446) is 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide.
What is the SMILES notation for 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide?
The canonical SMILES for 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide is C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NC1CCSCC1.
What is the InChIKey of 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide?
The InChIKey is JAIJWWCUGVZRKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-21-11-8-19(26)24(21)17-6-3-2-5-16(17)20(27)23(21)12-4-7-18(25)22-15-9-13-28-14-10-15/h2-3,5-6,15H,4,7-14H2,1H3,(H,22,25)/t21-/m1/s1.
What are the key properties of 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide?
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide has a molecular weight of 401.53 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide is sourced from PubChem (CID 52536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).