N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C19H17ClN4O4S — CID 110525702

IUPACN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCOc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C19H17ClN4O4S/c1-3-28-17-12(20)7-11(8-15(17)27-2)10-21-24-18(25)14-9-13(22-19(26)23-14)16-5-4-6-29-16/h4-10H,3H2,1-2H3,(H,24,25)(H,22,23,26)/b21-10+
InChIKeyGWHJDIWGTSMAQF-UFFVCSGVSA-N
MW432.89 g/mol
LogP3.32
Rot. Bonds7

About N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 110525702) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID110525702
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC NameN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESCCOc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C19H17ClN4O4S/c1-3-28-17-12(20)7-11(8-15(17)27-2)10-21-24-18(25)14-9-13(22-19(26)23-14)16-5-4-6-29-16/h4-10H,3H2,1-2H3,(H,24,25)(H,22,23,26)/b21-10+
InChIKeyGWHJDIWGTSMAQF-UFFVCSGVSA-N
XLogP3.32
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.32
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)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525689
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
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525677
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-4,5-diethoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526004
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525734
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526005
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2047569
2-oxo-6-thiophen-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrimidine-4-carboxamide
CID 110525744
N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525663
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylindole-2-carboxamide
CID 110526834

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 110525702) is N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is CCOc1c(Cl)cc(/C=N/NC(=O)c2cc(-c3cccs3)[nH]c(=O)n2)cc1OC.
What is the InChIKey of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is GWHJDIWGTSMAQF-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c1-3-28-17-12(20)7-11(8-15(17)27-2)10-21-24-18(25)14-9-13(22-19(26)23-14)16-5-4-6-29-16/h4-10H,3H2,1-2H3,(H,24,25)(H,22,23,26)/b21-10+.
What are the key properties of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 432.89 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110525702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).