3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H14BrClN2O2S2 — CID 2155501

About 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155501) has the molecular formula C20H14BrClN2O2S2 and a molecular weight of 493.84 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• PubChem CID: 2155501
• Molecular Formula: C20H14BrClN2O2S2
• Molecular Weight: 493.84 g/mol
• Exact Mass: 491.94
• IUPAC Name: 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• SMILES: O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)c1ccc(Cl)cc1
• InChI: InChI=1S/C20H14BrClN2O2S2/c21-13-3-7-15(8-4-13)24-19(26)18-16(9-10-27-18)23-20(24)28-11-17(25)12-1-5-14(22)6-2-12/h1-8H,9-11H2
• InChIKey: FCIMEGLEKMOVGV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.84
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155501) is 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)c1ccc(Cl)cc1.

What is the InChIKey of 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The InChIKey is FCIMEGLEKMOVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O2S2/c21-13-3-7-15(8-4-13)24-19(26)18-16(9-10-27-18)23-20(24)28-11-17(25)12-1-5-14(22)6-2-12/h1-8H,9-11H2.

What are the key properties of 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 493.84 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).