5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H16N2O2S2 — CID 60561787

IUPAC5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1SC(C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C19H16N2O2S2/c1-11-6-3-4-8-15(11)25-12(2)17-20-18(22)16-13(10-24-19(16)21-17)14-7-5-9-23-14/h3-10,12H,1-2H3,(H,20,21,22)
InChIKeyAOYHGAAPVZJWSN-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.41
Rot. Bonds4

About 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60561787) has the molecular formula C19H16N2O2S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60561787
Molecular FormulaC19H16N2O2S2
Molecular Weight368.48 g/mol
Exact Mass368.07
IUPAC Name5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccccc1SC(C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C19H16N2O2S2/c1-11-6-3-4-8-15(11)25-12(2)17-20-18(22)16-13(10-24-19(16)21-17)14-7-5-9-23-14/h3-10,12H,1-2H3,(H,20,21,22)
InChIKeyAOYHGAAPVZJWSN-UHFFFAOYSA-N
XLogP5.41
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 60561787) is 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1SC(C)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AOYHGAAPVZJWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S2/c1-11-6-3-4-8-15(11)25-12(2)17-20-18(22)16-13(10-24-19(16)21-17)14-7-5-9-23-14/h3-10,12H,1-2H3,(H,20,21,22).
What are the key properties of 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[1-(2-methylphenyl)sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60561787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).