2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

C21H20FN3O3S — CID 24509591

IUPAC2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)NC2CCSc3ccc(F)cc32)c1=O
InChIInChI=1S/C21H20FN3O3S/c1-2-24-20(27)14-5-3-4-6-17(14)25(21(24)28)12-19(26)23-16-9-10-29-18-8-7-13(22)11-15(16)18/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,26)
InChIKeyNOPWPNFNPNXGIN-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.68
Rot. Bonds4

About 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (PubChem CID 24509591) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
PubChem CID24509591
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESCCn1c(=O)c2ccccc2n(CC(=O)NC2CCSc3ccc(F)cc32)c1=O
InChIInChI=1S/C21H20FN3O3S/c1-2-24-20(27)14-5-3-4-6-17(14)25(21(24)28)12-19(26)23-16-9-10-29-18-8-7-13(22)11-15(16)18/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,26)
InChIKeyNOPWPNFNPNXGIN-UHFFFAOYSA-N
XLogP2.68
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The IUPAC name of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (CID 24509591) is 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.
What is the SMILES notation for 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The canonical SMILES for 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is CCn1c(=O)c2ccccc2n(CC(=O)NC2CCSc3ccc(F)cc32)c1=O.
What is the InChIKey of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The InChIKey is NOPWPNFNPNXGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-24-20(27)14-5-3-4-6-17(14)25(21(24)28)12-19(26)23-16-9-10-29-18-8-7-13(22)11-15(16)18/h3-8,11,16H,2,9-10,12H2,1H3,(H,23,26).
What are the key properties of 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide has a molecular weight of 413.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is sourced from PubChem (CID 24509591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).