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

C21H15N5O4S — CID 6864207

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O4S/c27-19(24-23-11-14-6-8-16(9-7-14)26(29)30)12-25-13-22-20-17(21(25)28)10-18(31-20)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,24,27)/b23-11+
InChIKeyZJMSNODALSARQP-FOKLQQMPSA-N
MW433.45 g/mol
LogP3.18
Rot. Bonds6

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

N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6864207) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID6864207
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N5O4S/c27-19(24-23-11-14-6-8-16(9-7-14)26(29)30)12-25-13-22-20-17(21(25)28)10-18(31-20)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,24,27)/b23-11+
InChIKeyZJMSNODALSARQP-FOKLQQMPSA-N
XLogP3.18
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 135572062
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864192
N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 5451910
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864212
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6864180
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6864128
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-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7905300
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 135830640
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 4117193
N-cyclopentyl-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7630192
2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193249

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 6864207) is N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is ZJMSNODALSARQP-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H15N5O4S/c27-19(24-23-11-14-6-8-16(9-7-14)26(29)30)12-25-13-22-20-17(21(25)28)10-18(31-20)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,24,27)/b23-11+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 433.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6864207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).