5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H14N6OS — CID 2385273

IUPAC5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H14N6OS/c27-19-17-15(13-7-3-1-4-8-13)12-28-20(17)22-16(21-19)11-26-24-18(23-25-26)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,21,22,27)
InChIKeyYRQAHIGGASPYJP-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.35
Rot. Bonds4

About 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2385273) has the molecular formula C20H14N6OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2385273
Molecular FormulaC20H14N6OS
Molecular Weight386.44 g/mol
Exact Mass386.09
IUPAC Name5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C20H14N6OS/c27-19-17-15(13-7-3-1-4-8-13)12-28-20(17)22-16(21-19)11-26-24-18(23-25-26)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,21,22,27)
InChIKeyYRQAHIGGASPYJP-UHFFFAOYSA-N
XLogP3.35
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2385273) is 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YRQAHIGGASPYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6OS/c27-19-17-15(13-7-3-1-4-8-13)12-28-20(17)22-16(21-19)11-26-24-18(23-25-26)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,21,22,27).
What are the key properties of 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 386.44 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(5-phenyltetrazol-2-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2385273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).