3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H17BrN2OS2 — CID 2155484

IUPAC3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2
InChIInChI=1S/C20H17BrN2OS2/c1-13-4-2-3-5-14(13)12-26-20-22-17-10-11-25-18(17)19(24)23(20)16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3
InChIKeyUTJTZGANTFGOMB-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.24
Rot. Bonds4

About 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155484) has the molecular formula C20H17BrN2OS2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155484
Molecular FormulaC20H17BrN2OS2
Molecular Weight445.41 g/mol
Exact Mass444.00
IUPAC Name3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2
InChIInChI=1S/C20H17BrN2OS2/c1-13-4-2-3-5-14(13)12-26-20-22-17-10-11-25-18(17)19(24)23(20)16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3
InChIKeyUTJTZGANTFGOMB-UHFFFAOYSA-N
XLogP5.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155484) is 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cc1ccccc1CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2.
What is the InChIKey of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is UTJTZGANTFGOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2OS2/c1-13-4-2-3-5-14(13)12-26-20-22-17-10-11-25-18(17)19(24)23(20)16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 445.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).