N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C25H24N4O3S2 — CID 135437698

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)N/N=C/c3ccccc3O)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H24N4O3S2/c1-3-9-20-16(2)22-23(34-20)27-25(29(24(22)32)18-11-5-4-6-12-18)33-15-21(31)28-26-14-17-10-7-8-13-19(17)30/h4-8,10-14,30H,3,9,15H2,1-2H3,(H,28,31)/b26-14+
InChIKeyPZHRICAQCFREPL-VULFUBBASA-N
MW492.63 g/mol
LogP4.66
Rot. Bonds8

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 135437698) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID135437698
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCCCc1sc2nc(SCC(=O)N/N=C/c3ccccc3O)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C25H24N4O3S2/c1-3-9-20-16(2)22-23(34-20)27-25(29(24(22)32)18-11-5-4-6-12-18)33-15-21(31)28-26-14-17-10-7-8-13-19(17)30/h4-8,10-14,30H,3,9,15H2,1-2H3,(H,28,31)/b26-14+
InChIKeyPZHRICAQCFREPL-VULFUBBASA-N
XLogP4.66
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 135437698) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is CCCc1sc2nc(SCC(=O)N/N=C/c3ccccc3O)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is PZHRICAQCFREPL-VULFUBBASA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-3-9-20-16(2)22-23(34-20)27-25(29(24(22)32)18-11-5-4-6-12-18)33-15-21(31)28-26-14-17-10-7-8-13-19(17)30/h4-8,10-14,30H,3,9,15H2,1-2H3,(H,28,31)/b26-14+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 492.63 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135437698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).