2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C29H28N2O3S — CID 50928934

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2c(SCc3ccc(C(C)(C)C)cc3)nc3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C29H28N2O3S/c1-29(2,3)21-14-12-19(13-15-21)18-35-28-30-25-23-10-5-6-11-24(23)34-26(25)27(32)31(28)17-20-8-7-9-22(16-20)33-4/h5-16H,17-18H2,1-4H3
InChIKeyOBAXWCUXIKQQOT-UHFFFAOYSA-N
MW484.62 g/mol
LogP6.79
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 50928934) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID50928934
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(Cn2c(SCc3ccc(C(C)(C)C)cc3)nc3c(oc4ccccc43)c2=O)c1
InChIInChI=1S/C29H28N2O3S/c1-29(2,3)21-14-12-19(13-15-21)18-35-28-30-25-23-10-5-6-11-24(23)34-26(25)27(32)31(28)17-20-8-7-9-22(16-20)33-4/h5-16H,17-18H2,1-4H3
InChIKeyOBAXWCUXIKQQOT-UHFFFAOYSA-N
XLogP6.79
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 50928934) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is COc1cccc(Cn2c(SCc3ccc(C(C)(C)C)cc3)nc3c(oc4ccccc43)c2=O)c1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is OBAXWCUXIKQQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-29(2,3)21-14-12-19(13-15-21)18-35-28-30-25-23-10-5-6-11-24(23)34-26(25)27(32)31(28)17-20-8-7-9-22(16-20)33-4/h5-16H,17-18H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 484.62 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 50928934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).