2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C14H10N2O3S — CID 162354857

IUPAC2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(/C=C/C(=O)c3ccco3)nc2s1
InChIInChI=1S/C14H10N2O3S/c1-8-7-9-13(18)15-12(16-14(9)20-8)5-4-10(17)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,18)/b5-4+
InChIKeyDNMWIBOJAVLLMW-SNAWJCMRSA-N
MW286.31 g/mol
LogP2.78
Rot. Bonds3

About 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 162354857) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID162354857
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)[nH]c(/C=C/C(=O)c3ccco3)nc2s1
InChIInChI=1S/C14H10N2O3S/c1-8-7-9-13(18)15-12(16-14(9)20-8)5-4-10(17)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,18)/b5-4+
InChIKeyDNMWIBOJAVLLMW-SNAWJCMRSA-N
XLogP2.78
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 162354857) is 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)[nH]c(/C=C/C(=O)c3ccco3)nc2s1.
What is the InChIKey of 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DNMWIBOJAVLLMW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-8-7-9-13(18)15-12(16-14(9)20-8)5-4-10(17)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,18)/b5-4+.
What are the key properties of 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 286.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162354857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).