2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C20H17BrN2O2S — CID 171526809

IUPAC2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cc(Br)ccc1-c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C20H17BrN2O2S/c1-25-18-10-14(21)6-7-15(18)12-2-4-13(5-3-12)19-22-17-8-9-26-11-16(17)20(24)23-19/h2-7,10H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyPADFMKLFXWUAFZ-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.66
Rot. Bonds3

About 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 171526809) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID171526809
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCOc1cc(Br)ccc1-c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C20H17BrN2O2S/c1-25-18-10-14(21)6-7-15(18)12-2-4-13(5-3-12)19-22-17-8-9-26-11-16(17)20(24)23-19/h2-7,10H,8-9,11H2,1H3,(H,22,23,24)
InChIKeyPADFMKLFXWUAFZ-UHFFFAOYSA-N
XLogP4.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 171526809) is 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is COc1cc(Br)ccc1-c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1.
What is the InChIKey of 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is PADFMKLFXWUAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c1-25-18-10-14(21)6-7-15(18)12-2-4-13(5-3-12)19-22-17-8-9-26-11-16(17)20(24)23-19/h2-7,10H,8-9,11H2,1H3,(H,22,23,24).
What are the key properties of 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 429.34 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methoxyphenyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171526809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).