4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate

C21H14N3O3S- — CID 9214202

IUPAC4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate
SMILESCc1sc2ncn(/N=C\c3ccc(C(=O)[O-])cc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H15N3O3S/c1-13-17(15-5-3-2-4-6-15)18-19(28-13)22-12-24(20(18)25)23-11-14-7-9-16(10-8-14)21(26)27/h2-12H,1H3,(H,26,27)/p-1/b23-11-
InChIKeyKQAWBUMLSBSBNN-KSEXSDGBSA-M
MW388.43 g/mol
LogP2.68
Rot. Bonds4

About 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate

4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate (PubChem CID 9214202) has the molecular formula C21H14N3O3S- and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate
PubChem CID9214202
Molecular FormulaC21H14N3O3S-
Molecular Weight388.43 g/mol
Exact Mass388.08
IUPAC Name4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate
SMILESCc1sc2ncn(/N=C\c3ccc(C(=O)[O-])cc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C21H15N3O3S/c1-13-17(15-5-3-2-4-6-15)18-19(28-13)22-12-24(20(18)25)23-11-14-7-9-16(10-8-14)21(26)27/h2-12H,1H3,(H,26,27)/p-1/b23-11-
InChIKeyKQAWBUMLSBSBNN-KSEXSDGBSA-M
XLogP2.68
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(4-hydroxyphenyl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 135558867
3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 9214185
6-methyl-5-phenyl-3-[(E)-pyridin-3-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902460
3-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 8826298
4-[(Z)-(5-methyl-2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
CID 8814715
3-[(2-hydroxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135770657
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 2792733
5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 2460288
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
3-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 9122815
3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 42992186
5,6-dimethyl-3-[(E)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6863326

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate?
The IUPAC name of 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate (CID 9214202) is 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate.
What is the SMILES notation for 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate?
The canonical SMILES for 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate is Cc1sc2ncn(/N=C\c3ccc(C(=O)[O-])cc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate?
The InChIKey is KQAWBUMLSBSBNN-KSEXSDGBSA-M. The full InChI is InChI=1S/C21H15N3O3S/c1-13-17(15-5-3-2-4-6-15)18-19(28-13)22-12-24(20(18)25)23-11-14-7-9-16(10-8-14)21(26)27/h2-12H,1H3,(H,26,27)/p-1/b23-11-.
What are the key properties of 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate?
4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate has a molecular weight of 388.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]benzoate is sourced from PubChem (CID 9214202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).