N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C21H15N5O5S — CID 135830640

IUPACN-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O5S/c27-17-7-6-13(8-16(17)26(30)31)9-23-24-18(28)10-25-12-22-20-19(21(25)29)15(11-32-20)14-4-2-1-3-5-14/h1-9,11-12,27H,10H2,(H,24,28)/b23-9-
InChIKeyNWEAKAYKAHKASJ-AQHIEDMUSA-N
MW449.45 g/mol
LogP2.89
Rot. Bonds6

About N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 135830640) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID135830640
Molecular FormulaC21H15N5O5S
Molecular Weight449.45 g/mol
Exact Mass449.08
IUPAC NameN-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O5S/c27-17-7-6-13(8-16(17)26(30)31)9-23-24-18(28)10-25-12-22-20-19(21(25)29)15(11-32-20)14-4-2-1-3-5-14/h1-9,11-12,27H,10H2,(H,24,28)/b23-9-
InChIKeyNWEAKAYKAHKASJ-AQHIEDMUSA-N
XLogP2.89
TPSA139.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864291
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4150476
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135750520
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6864207
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7905305
N-(2-methylphenyl)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1404117
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 71967293
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6864128
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 136699135
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 135572062

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 135830640) is N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2scc(-c3ccccc3)c2c1=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is NWEAKAYKAHKASJ-AQHIEDMUSA-N. The full InChI is InChI=1S/C21H15N5O5S/c27-17-7-6-13(8-16(17)26(30)31)9-23-24-18(28)10-25-12-22-20-19(21(25)29)15(11-32-20)14-4-2-1-3-5-14/h1-9,11-12,27H,10H2,(H,24,28)/b23-9-.
What are the key properties of N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 449.45 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 135830640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).