N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C25H24N4O4S — CID 6864212

IUPACN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(/C=N/NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OCC
InChIInChI=1S/C25H24N4O4S/c1-3-32-20-11-10-17(12-21(20)33-4-2)14-27-28-23(30)15-29-16-26-24-19(25(29)31)13-22(34-24)18-8-6-5-7-9-18/h5-14,16H,3-4,15H2,1-2H3,(H,28,30)/b27-14+
InChIKeyHHXKUACMWIKPHU-MZJWZYIUSA-N
MW476.56 g/mol
LogP4.07
Rot. Bonds9

About N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864212) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID6864212
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCCOc1ccc(/C=N/NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OCC
InChIInChI=1S/C25H24N4O4S/c1-3-32-20-11-10-17(12-21(20)33-4-2)14-27-28-23(30)15-29-16-26-24-19(25(29)31)13-22(34-24)18-8-6-5-7-9-18/h5-14,16H,3-4,15H2,1-2H3,(H,28,30)/b27-14+
InChIKeyHHXKUACMWIKPHU-MZJWZYIUSA-N
XLogP4.07
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5451910
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864213
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 135572062
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7905300
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864192
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864207
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6864180
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 5451930
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524149
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864075
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864092

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 6864212) is N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is CCOc1ccc(/C=N/NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OCC.
What is the InChIKey of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is HHXKUACMWIKPHU-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-3-32-20-11-10-17(12-21(20)33-4-2)14-27-28-23(30)15-29-16-26-24-19(25(29)31)13-22(34-24)18-8-6-5-7-9-18/h5-14,16H,3-4,15H2,1-2H3,(H,28,30)/b27-14+.
What are the key properties of N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 476.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).