3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C24H24FN3O3S — CID 55597120

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C24H24FN3O3S/c1-24-12-9-21(30)28(24)19-8-3-2-5-16(19)23(31)27(24)13-10-20(29)26-18-11-14-32-22-15(18)6-4-7-17(22)25/h2-8,18H,9-14H2,1H3,(H,26,29)
InChIKeyHDCLUVSIOCXLKN-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.87
Rot. Bonds4

About 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 55597120) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID55597120
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C24H24FN3O3S/c1-24-12-9-21(30)28(24)19-8-3-2-5-16(19)23(31)27(24)13-10-20(29)26-18-11-14-32-22-15(18)6-4-7-17(22)25/h2-8,18H,9-14H2,1H3,(H,26,29)
InChIKeyHDCLUVSIOCXLKN-UHFFFAOYSA-N
XLogP3.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 55597120) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is HDCLUVSIOCXLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-24-12-9-21(30)28(24)19-8-3-2-5-16(19)23(31)27(24)13-10-20(29)26-18-11-14-32-22-15(18)6-4-7-17(22)25/h2-8,18H,9-14H2,1H3,(H,26,29).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 453.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 55597120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).