3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one

C21H22N4O2S — CID 9298948

IUPAC3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)c(C)n1CC(C)C
InChIInChI=1S/C21H22N4O2S/c1-13(2)10-24-14(3)8-16(15(24)4)9-23-25-12-22-20-19(21(25)26)17(11-28-20)18-6-5-7-27-18/h5-9,11-13H,10H2,1-4H3/b23-9-
InChIKeyIVTNJNGLXVSUHQ-AQHIEDMUSA-N
MW394.50 g/mol
LogP4.67
Rot. Bonds5

About 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one

3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 9298948) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID9298948
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)c(C)n1CC(C)C
InChIInChI=1S/C21H22N4O2S/c1-13(2)10-24-14(3)8-16(15(24)4)9-23-25-12-22-20-19(21(25)26)17(11-28-20)18-6-5-7-27-18/h5-9,11-13H,10H2,1-4H3/b23-9-
InChIKeyIVTNJNGLXVSUHQ-AQHIEDMUSA-N
XLogP4.67
TPSA65.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.67
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

5-(furan-2-yl)-3-[(Z)-pyridin-4-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9298745
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 135800382
3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 9299038
3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile
CID 9042810
5-(furan-2-yl)-3-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9299028
4-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461541
3-[(E)-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16555790
3-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2,2-dimethylpropanoic acid
CID 28898290
5-(4-chlorophenyl)-3-[(1-methylindol-3-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 3242344
3-[(Z)-furan-2-ylmethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 5450773
3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42995008
2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39159325

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 9298948) is 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one is Cc1cc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)c(C)n1CC(C)C.
What is the InChIKey of 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IVTNJNGLXVSUHQ-AQHIEDMUSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)10-24-14(3)8-16(15(24)4)9-23-25-12-22-20-19(21(25)26)17(11-28-20)18-6-5-7-27-18/h5-9,11-13H,10H2,1-4H3/b23-9-.
What are the key properties of 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9298948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).