2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

C24H22N4O3S — CID 55352687

IUPAC2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCc1sc2nc(CC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H22N4O3S/c1-15-16(2)32-24-22(15)23(30)26-20(27-24)12-21(29)28-25-13-18-9-6-10-19(11-18)31-14-17-7-4-3-5-8-17/h3-11,13H,12,14H2,1-2H3,(H,28,29)(H,26,27,30)/b25-13+
InChIKeyJSBIWMWRXUPCNX-DHRITJCHSA-N
MW446.53 g/mol
LogP3.87
Rot. Bonds7

About 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 55352687) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID55352687
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCc1sc2nc(CC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H22N4O3S/c1-15-16(2)32-24-22(15)23(30)26-20(27-24)12-21(29)28-25-13-18-9-6-10-19(11-18)31-14-17-7-4-3-5-8-17/h3-11,13H,12,14H2,1-2H3,(H,28,29)(H,26,27,30)/b25-13+
InChIKeyJSBIWMWRXUPCNX-DHRITJCHSA-N
XLogP3.87
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 9177265
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 3469800
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 42995693
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
methyl 4-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 3955711
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 4128401
2-(2,6-dimethylanilino)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6052254
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 55352687) is 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is Cc1sc2nc(CC(=O)N/N=C/c3cccc(OCc4ccccc4)c3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is JSBIWMWRXUPCNX-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-16(2)32-24-22(15)23(30)26-20(27-24)12-21(29)28-25-13-18-9-6-10-19(11-18)31-14-17-7-4-3-5-8-17/h3-11,13H,12,14H2,1-2H3,(H,28,29)(H,26,27,30)/b25-13+.
What are the key properties of 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 55352687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).