N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C21H22N4O4S — CID 135781398

IUPACN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)ccc1O
InChIInChI=1S/C21H22N4O4S/c1-12-3-5-14-17(7-12)30-20-19(14)21(28)25(11-22-20)10-18(27)24-23-9-13-4-6-15(26)16(8-13)29-2/h4,6,8-9,11-12,26H,3,5,7,10H2,1-2H3,(H,24,27)/b23-9-
InChIKeyBJGJDTUEUSESTL-AQHIEDMUSA-N
MW426.50 g/mol
LogP2.45
Rot. Bonds5

About N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 135781398) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID135781398
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)ccc1O
InChIInChI=1S/C21H22N4O4S/c1-12-3-5-14-17(7-12)30-20-19(14)21(28)25(11-22-20)10-18(27)24-23-9-13-4-6-15(26)16(8-13)29-2/h4,6,8-9,11-12,26H,3,5,7,10H2,1-2H3,(H,24,27)/b23-9-
InChIKeyBJGJDTUEUSESTL-AQHIEDMUSA-N
XLogP2.45
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 135781398) is N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is COc1cc(/C=N\NC(=O)Cn2cnc3sc4c(c3c2=O)CCC(C)C4)ccc1O.
What is the InChIKey of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is BJGJDTUEUSESTL-AQHIEDMUSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-12-3-5-14-17(7-12)30-20-19(14)21(28)25(11-22-20)10-18(27)24-23-9-13-4-6-15(26)16(8-13)29-2/h4,6,8-9,11-12,26H,3,5,7,10H2,1-2H3,(H,24,27)/b23-9-.
What are the key properties of N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 426.50 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 135781398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).