2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

C24H23BrN2O2S2 — CID 126119100

IUPAC2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C
InChIInChI=1S/C24H23BrN2O2S2/c1-4-5-20-15(2)21-22(31-20)26-24(30-14-16-6-8-17(25)9-7-16)27(23(21)28)18-10-12-19(29-3)13-11-18/h6-13H,4-5,14H2,1-3H3
InChIKeyBXJSUCJYRKEPJX-UHFFFAOYSA-N
MW515.50 g/mol
LogP6.77
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one

2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126119100) has the molecular formula C24H23BrN2O2S2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID126119100
Molecular FormulaC24H23BrN2O2S2
Molecular Weight515.50 g/mol
Exact Mass514.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C
InChIInChI=1S/C24H23BrN2O2S2/c1-4-5-20-15(2)21-22(31-20)26-24(30-14-16-6-8-17(25)9-7-16)27(23(21)28)18-10-12-19(29-3)13-11-18/h6-13H,4-5,14H2,1-3H3
InChIKeyBXJSUCJYRKEPJX-UHFFFAOYSA-N
XLogP6.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluorophenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126121170
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126122463
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126115821
methyl 2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 126122060
3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126122429
2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one (CID 126119100) is 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(SCc3ccc(Br)cc3)n(-c3ccc(OC)cc3)c(=O)c2c1C.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BXJSUCJYRKEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2S2/c1-4-5-20-15(2)21-22(31-20)26-24(30-14-16-6-8-17(25)9-7-16)27(23(21)28)18-10-12-19(29-3)13-11-18/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one?
2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 515.50 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126119100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).