3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile

C21H17N5O2S — CID 9042810

IUPAC3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)cc1
InChIInChI=1S/C21H17N5O2S/c1-25(10-3-9-22)16-7-5-15(6-8-16)12-24-26-14-23-20-19(21(26)27)17(13-29-20)18-4-2-11-28-18/h2,4-8,11-14H,3,10H2,1H3/b24-12-
InChIKeyYSLSUYHYKKGLDD-MSXFZWOLSA-N
MW403.47 g/mol
LogP3.95
Rot. Bonds6

About 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile

3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile (PubChem CID 9042810) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile
PubChem CID9042810
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)cc1
InChIInChI=1S/C21H17N5O2S/c1-25(10-3-9-22)16-7-5-15(6-8-16)12-24-26-14-23-20-19(21(26)27)17(13-29-20)18-4-2-11-28-18/h2,4-8,11-14H,3,10H2,1H3/b24-12-
InChIKeyYSLSUYHYKKGLDD-MSXFZWOLSA-N
XLogP3.95
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
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
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 135800382
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
3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 9299038
3-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42995008
3-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2,2-dimethylpropanoic acid
CID 28898290
2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39159325
2-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158810
3-[(Z)-furan-2-ylmethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 5450773
4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897471
3-[(E)-naphthalen-2-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 42993564

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile (CID 9042810) is 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile is CN(CCC#N)c1ccc(/C=N\n2cnc3scc(-c4ccco4)c3c2=O)cc1.
What is the InChIKey of 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile?
The InChIKey is YSLSUYHYKKGLDD-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-25(10-3-9-22)16-7-5-15(6-8-16)12-24-26-14-23-20-19(21(26)27)17(13-29-20)18-4-2-11-28-18/h2,4-8,11-14H,3,10H2,1H3/b24-12-.
What are the key properties of 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile?
3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile has a molecular weight of 403.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 9042810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).