3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide

C22H21N5O4S — CID 58720724

IUPAC3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide
SMILESO=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(-c2cncnc2)c1
InChIInChI=1S/C22H21N5O4S/c28-19(15-3-1-2-14(8-15)16-9-23-13-24-10-16)11-25-20(29)4-6-27-18-5-7-32-12-17(18)21(30)26-22(27)31/h1-3,8-10,13H,4-7,11-12H2,(H,25,29)(H,26,30,31)
InChIKeyWTDMZABMUVUQRI-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.17
Rot. Bonds7

About 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide

3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide (PubChem CID 58720724) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide
PubChem CID58720724
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide
SMILESO=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(-c2cncnc2)c1
InChIInChI=1S/C22H21N5O4S/c28-19(15-3-1-2-14(8-15)16-9-23-13-24-10-16)11-25-20(29)4-6-27-18-5-7-32-12-17(18)21(30)26-22(27)31/h1-3,8-10,13H,4-7,11-12H2,(H,25,29)(H,26,30,31)
InChIKeyWTDMZABMUVUQRI-UHFFFAOYSA-N
XLogP1.17
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide?
The IUPAC name of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide (CID 58720724) is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide is O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1cccc(-c2cncnc2)c1.
What is the InChIKey of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide?
The InChIKey is WTDMZABMUVUQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c28-19(15-3-1-2-14(8-15)16-9-23-13-24-10-16)11-25-20(29)4-6-27-18-5-7-32-12-17(18)21(30)26-22(27)31/h1-3,8-10,13H,4-7,11-12H2,(H,25,29)(H,26,30,31).
What are the key properties of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide?
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide has a molecular weight of 451.51 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(3-pyrimidin-5-ylphenyl)ethyl]propanamide is sourced from PubChem (CID 58720724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).