3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide

C20H21N5O4S — CID 58720734

IUPAC3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide
SMILESCc1nc2ccccn2c1C(=O)CNC(=O)CCn1c2c(c(=O)[nH]c1=O)CSCC2
InChIInChI=1S/C20H21N5O4S/c1-12-18(25-7-3-2-4-16(25)22-12)15(26)10-21-17(27)5-8-24-14-6-9-30-11-13(14)19(28)23-20(24)29/h2-4,7H,5-6,8-11H2,1H3,(H,21,27)(H,23,28,29)
InChIKeyLDKTZMCWQNAPBB-UHFFFAOYSA-N
MW427.49 g/mol
LogP0.67
Rot. Bonds6

About 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide

3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide (PubChem CID 58720734) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide
PubChem CID58720734
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide
SMILESCc1nc2ccccn2c1C(=O)CNC(=O)CCn1c2c(c(=O)[nH]c1=O)CSCC2
InChIInChI=1S/C20H21N5O4S/c1-12-18(25-7-3-2-4-16(25)22-12)15(26)10-21-17(27)5-8-24-14-6-9-30-11-13(14)19(28)23-20(24)29/h2-4,7H,5-6,8-11H2,1H3,(H,21,27)(H,23,28,29)
InChIKeyLDKTZMCWQNAPBB-UHFFFAOYSA-N
XLogP0.67
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide?
The IUPAC name of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide (CID 58720734) is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide?
The canonical SMILES for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide is Cc1nc2ccccn2c1C(=O)CNC(=O)CCn1c2c(c(=O)[nH]c1=O)CSCC2.
What is the InChIKey of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide?
The InChIKey is LDKTZMCWQNAPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12-18(25-7-3-2-4-16(25)22-12)15(26)10-21-17(27)5-8-24-14-6-9-30-11-13(14)19(28)23-20(24)29/h2-4,7H,5-6,8-11H2,1H3,(H,21,27)(H,23,28,29).
What are the key properties of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide?
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide has a molecular weight of 427.49 g/mol, XLogP of 0.67, 6 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-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoethyl]propanamide is sourced from PubChem (CID 58720734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).