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

C20H20N4O4S — CID 110525656

IUPACN-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-3-8-28-16-7-6-13(10-17(16)27-2)12-21-24-19(25)15-11-14(22-20(26)23-15)18-5-4-9-29-18/h4-7,9-12H,3,8H2,1-2H3,(H,24,25)(H,22,23,26)/b21-12+
InChIKeyNZJDFPVZMBKQGC-CIAFOILYSA-N
MW412.47 g/mol
LogP3.06
Rot. Bonds8

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

N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 110525656) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID110525656
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-3-8-28-16-7-6-13(10-17(16)27-2)12-21-24-19(25)15-11-14(22-20(26)23-15)18-5-4-9-29-18/h4-7,9-12H,3,8H2,1-2H3,(H,24,25)(H,22,23,26)/b21-12+
InChIKeyNZJDFPVZMBKQGC-CIAFOILYSA-N
XLogP3.06
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525677
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525734
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525719
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-ethoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525617
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
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6894142
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525689
5-thiophen-2-yl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1185019
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 110525656) is N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is CCCOc1ccc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC.
What is the InChIKey of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is NZJDFPVZMBKQGC-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-3-8-28-16-7-6-13(10-17(16)27-2)12-21-24-19(25)15-11-14(22-20(26)23-15)18-5-4-9-29-18/h4-7,9-12H,3,8H2,1-2H3,(H,24,25)(H,22,23,26)/b21-12+.
What are the key properties of N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110525656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).