2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide

C16H17N5O5S — CID 170119921

IUPAC2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide
SMILESCc1nc(NC(=O)C(C#N)C(O)c2cnoc2C)nc2c1CS(=O)(=O)CC2
InChIInChI=1S/C16H17N5O5S/c1-8-12-7-27(24,25)4-3-13(12)20-16(19-8)21-15(23)10(5-17)14(22)11-6-18-26-9(11)2/h6,10,14,22H,3-4,7H2,1-2H3,(H,19,20,21,23)
InChIKeyIZJLKSBTFUUEFH-UHFFFAOYSA-N
MW391.41 g/mol
LogP0.36
Rot. Bonds4

About 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide

2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide (PubChem CID 170119921) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide.

Molecular Properties

Compound Name2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide
PubChem CID170119921
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide
SMILESCc1nc(NC(=O)C(C#N)C(O)c2cnoc2C)nc2c1CS(=O)(=O)CC2
InChIInChI=1S/C16H17N5O5S/c1-8-12-7-27(24,25)4-3-13(12)20-16(19-8)21-15(23)10(5-17)14(22)11-6-18-26-9(11)2/h6,10,14,22H,3-4,7H2,1-2H3,(H,19,20,21,23)
InChIKeyIZJLKSBTFUUEFH-UHFFFAOYSA-N
XLogP0.36
TPSA159.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide?
The IUPAC name of 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide (CID 170119921) is 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide.
What is the SMILES notation for 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide?
The canonical SMILES for 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide is Cc1nc(NC(=O)C(C#N)C(O)c2cnoc2C)nc2c1CS(=O)(=O)CC2.
What is the InChIKey of 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide?
The InChIKey is IZJLKSBTFUUEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5S/c1-8-12-7-27(24,25)4-3-13(12)20-16(19-8)21-15(23)10(5-17)14(22)11-6-18-26-9(11)2/h6,10,14,22H,3-4,7H2,1-2H3,(H,19,20,21,23).
What are the key properties of 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide?
2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide has a molecular weight of 391.41 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-hydroxy-N-(4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)propanamide is sourced from PubChem (CID 170119921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).