(Z)-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)prop-2-enamide

C16H15N5O5S — CID 162357186

IUPAC(Z)-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)prop-2-enamide
SMILESCc1nc(NC(=O)/C(C#N)=C(\O)c2cnoc2C)nc2c1CS(=O)(=O)CC2
InChIInChI=1S/C16H15N5O5S/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/h6,22H,3-4,7H2,1-2H3,(H,19,20,21,23)/b14-10-
InChIKeyGCKGJPHZGJJZJE-UVTDQMKNSA-N
MW389.39 g/mol
LogP0.98
Rot. Bonds3

About (Z)-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)prop-2-enamide

(Z)-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)prop-2-enamide (PubChem CID 162357186) has the molecular formula C16H15N5O5S and a molecular weight of 389.39 g/mol. Its IUPAC name is (Z)-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)prop-2-enamide.

Molecular Properties

Compound Name(Z)-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)prop-2-enamide
PubChem CID162357186
Molecular FormulaC16H15N5O5S
Molecular Weight389.39 g/mol
Exact Mass389.08
IUPAC Name(Z)-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)prop-2-enamide
SMILESCc1nc(NC(=O)/C(C#N)=C(\O)c2cnoc2C)nc2c1CS(=O)(=O)CC2
InChIInChI=1S/C16H15N5O5S/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/h6,22H,3-4,7H2,1-2H3,(H,19,20,21,23)/b14-10-
InChIKeyGCKGJPHZGJJZJE-UVTDQMKNSA-N
XLogP0.98
TPSA159.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(Z)-2-cyano-3-hydroxy-N-(5-methoxypyrimidin-2-yl)-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357323
(Z)-N-(4-acetamidophenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357345
2-[[(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enoyl]amino]-N-phenylpyrimidine-5-carboxamide
CID 162357484
2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 175828799
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]prop-2-enamide
CID 162357362
(Z)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 162357460
(Z)-2-cyano-3-hydroxy-N-[3-methoxy-4-(trifluoromethyl)phenyl]-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357428
(Z)-N-(2-chloro-4-methylsulfonylphenyl)-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357307
4-methyl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 105466719
(Z)-2-cyano-N-[4-[2-(dimethylamino)ethyl-methylsulfamoyl]phenyl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
CID 162357397
N-cyano-5-methyl-1,2-oxazole-4-carboxamide
CID 79194148

Frequently Asked Questions

What is the IUPAC name of (Z)-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)prop-2-enamide?
The IUPAC name of (Z)-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)prop-2-enamide (CID 162357186) is (Z)-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)prop-2-enamide.
What is the SMILES notation for (Z)-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)prop-2-enamide?
The canonical SMILES for (Z)-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)prop-2-enamide is Cc1nc(NC(=O)/C(C#N)=C(\O)c2cnoc2C)nc2c1CS(=O)(=O)CC2.
What is the InChIKey of (Z)-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)prop-2-enamide?
The InChIKey is GCKGJPHZGJJZJE-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H15N5O5S/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/h6,22H,3-4,7H2,1-2H3,(H,19,20,21,23)/b14-10-.
What are the key properties of (Z)-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)prop-2-enamide?
(Z)-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)prop-2-enamide has a molecular weight of 389.39 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-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)prop-2-enamide is sourced from PubChem (CID 162357186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).