2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H20BrFN2O3S — CID 5041292

IUPAC2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C24H20BrFN2O3S/c1-30-18-11-14(10-16(25)21(18)31-12-13-6-2-4-8-17(13)26)22-27-23(29)20-15-7-3-5-9-19(15)32-24(20)28-22/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3,(H,27,28,29)
InChIKeyMPTGBFNNBNFZAN-UHFFFAOYSA-N
MW515.40 g/mol
LogP6.02
Rot. Bonds5

About 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5041292) has the molecular formula C24H20BrFN2O3S and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID5041292
Molecular FormulaC24H20BrFN2O3S
Molecular Weight515.40 g/mol
Exact Mass514.04
IUPAC Name2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C24H20BrFN2O3S/c1-30-18-11-14(10-16(25)21(18)31-12-13-6-2-4-8-17(13)26)22-27-23(29)20-15-7-3-5-9-19(15)32-24(20)28-22/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3,(H,27,28,29)
InChIKeyMPTGBFNNBNFZAN-UHFFFAOYSA-N
XLogP6.02
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5041292) is 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MPTGBFNNBNFZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O3S/c1-30-18-11-14(10-16(25)21(18)31-12-13-6-2-4-8-17(13)26)22-27-23(29)20-15-7-3-5-9-19(15)32-24(20)28-22/h2,4,6,8,10-11H,3,5,7,9,12H2,1H3,(H,27,28,29).
What are the key properties of 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 515.40 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5041292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).