N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C23H26N4O4S — CID 110525677

IUPACN-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OCC
InChIInChI=1S/C23H26N4O4S/c1-3-5-6-11-31-19-10-9-16(13-20(19)30-4-2)15-24-27-22(28)18-14-17(25-23(29)26-18)21-8-7-12-32-21/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,28)(H,25,26,29)/b24-15+
InChIKeySJLOXZYPWRKJQA-BUVRLJJBSA-N
MW454.55 g/mol
LogP4.23
Rot. Bonds11

About N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 110525677) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID110525677
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OCC
InChIInChI=1S/C23H26N4O4S/c1-3-5-6-11-31-19-10-9-16(13-20(19)30-4-2)15-24-27-22(28)18-14-17(25-23(29)26-18)21-8-7-12-32-21/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,28)(H,25,26,29)/b24-15+
InChIKeySJLOXZYPWRKJQA-BUVRLJJBSA-N
XLogP4.23
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525656
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525617
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525734
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525702
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2047569
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525719
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525663
2-oxo-6-thiophen-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrimidine-4-carboxamide
CID 110525744
2-amino-N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 110339969
[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]urea
CID 112538734
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525689
[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]urea
CID 110535880

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 110525677) is N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is CCCCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is SJLOXZYPWRKJQA-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-3-5-6-11-31-19-10-9-16(13-20(19)30-4-2)15-24-27-22(28)18-14-17(25-23(29)26-18)21-8-7-12-32-21/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,28)(H,25,26,29)/b24-15+.
What are the key properties of N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110525677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).