5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C17H16N2O3S2 — CID 1189912

IUPAC5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(C)=O)nc2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C17H16N2O3S2/c1-4-7-19-16(21)14-12(13-6-5-11(3)22-13)9-23-15(14)18-17(19)24-8-10(2)20/h4-6,9H,1,7-8H2,2-3H3
InChIKeyDRPPPZKGJLSPLZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.89
Rot. Bonds6

About 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1189912) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID1189912
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(C)=O)nc2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C17H16N2O3S2/c1-4-7-19-16(21)14-12(13-6-5-11(3)22-13)9-23-15(14)18-17(19)24-8-10(2)20/h4-6,9H,1,7-8H2,2-3H3
InChIKeyDRPPPZKGJLSPLZ-UHFFFAOYSA-N
XLogP3.89
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 1189912) is 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(C)=O)nc2scc(-c3ccc(C)o3)c2c1=O.
What is the InChIKey of 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DRPPPZKGJLSPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-4-7-19-16(21)14-12(13-6-5-11(3)22-13)9-23-15(14)18-17(19)24-8-10(2)20/h4-6,9H,1,7-8H2,2-3H3.
What are the key properties of 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 360.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1189912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).