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

C20H16N6O2S — CID 55470379

IUPAC5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nnn(C(C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C20H16N6O2S/c1-11-5-7-13(8-6-11)18-23-25-26(24-18)12(2)17-21-19(27)16-14(10-29-20(16)22-17)15-4-3-9-28-15/h3-10,12H,1-2H3,(H,21,22,27)
InChIKeyPJSSYKMRCWZWRP-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.82
Rot. Bonds4

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

5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 55470379) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID55470379
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nnn(C(C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C20H16N6O2S/c1-11-5-7-13(8-6-11)18-23-25-26(24-18)12(2)17-21-19(27)16-14(10-29-20(16)22-17)15-4-3-9-28-15/h3-10,12H,1-2H3,(H,21,22,27)
InChIKeyPJSSYKMRCWZWRP-UHFFFAOYSA-N
XLogP3.82
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 55470379) is 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2nnn(C(C)c3nc4scc(-c5ccco5)c4c(=O)[nH]3)n2)cc1.
What is the InChIKey of 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PJSSYKMRCWZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-11-5-7-13(8-6-11)18-23-25-26(24-18)12(2)17-21-19(27)16-14(10-29-20(16)22-17)15-4-3-9-28-15/h3-10,12H,1-2H3,(H,21,22,27).
What are the key properties of 5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(furan-2-yl)-2-[1-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 404.46 g/mol, XLogP of 3.82, 4 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-[5-(4-methylphenyl)tetrazol-2-yl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55470379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).