5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H15N5O2S2 — CID 24598436

IUPAC5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnnc1SC(C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C17H15N5O2S2/c1-3-6-22-9-18-21-17(22)26-10(2)14-19-15(23)13-11(8-25-16(13)20-14)12-5-4-7-24-12/h3-5,7-10H,1,6H2,2H3,(H,19,20,23)
InChIKeyCFEWBBNZUACBTQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.88
Rot. Bonds6

About 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24598436) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24598436
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1cnnc1SC(C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C17H15N5O2S2/c1-3-6-22-9-18-21-17(22)26-10(2)14-19-15(23)13-11(8-25-16(13)20-14)12-5-4-7-24-12/h3-5,7-10H,1,6H2,2H3,(H,19,20,23)
InChIKeyCFEWBBNZUACBTQ-UHFFFAOYSA-N
XLogP3.88
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60561787
2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46661465
5-(furan-2-yl)-2-[1-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46648096
5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42892290
5-(furan-2-yl)-2-[1-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55477304
5-(furan-2-yl)-2-[1-[(1-methylpyrazol-3-yl)methylsulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 75456629
2-[1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46648568
2-[1-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 16572998
2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 16586670
2-[(1R)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7882505
5-(furan-2-yl)-2-[1-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42923510
5-(furan-2-yl)-2-[1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55483477

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 24598436) is 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is C=CCn1cnnc1SC(C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CFEWBBNZUACBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-3-6-22-9-18-21-17(22)26-10(2)14-19-15(23)13-11(8-25-16(13)20-14)12-5-4-7-24-12/h3-5,7-10H,1,6H2,2H3,(H,19,20,23).
What are the key properties of 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 385.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[1-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24598436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).