2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C30H24N2O2S2 — CID 2076307

About 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2076307) has the molecular formula C30H24N2O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2076307
• Molecular Formula: C30H24N2O2S2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.13
• IUPAC Name: 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: O=C(CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H24N2O2S2/c33-26(22-13-10-21(11-14-22)19-6-2-1-3-7-19)18-36-30-31-28(34)27-25(17-35-29(27)32-30)24-15-12-20-8-4-5-9-23(20)16-24/h1-3,6-7,10-17H,4-5,8-9,18H2,(H,31,32,34)
• InChIKey: ZSHDGQGRRAOCKU-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 62.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 2076307) is 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is O=C(CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is ZSHDGQGRRAOCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2S2/c33-26(22-13-10-21(11-14-22)19-6-2-1-3-7-19)18-36-30-31-28(34)27-25(17-35-29(27)32-30)24-15-12-20-8-4-5-9-23(20)16-24/h1-3,6-7,10-17H,4-5,8-9,18H2,(H,31,32,34).

What are the key properties of 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?

2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 508.67 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2076307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).