2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

C23H22N4O2S2 — CID 55987909

About 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 55987909) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 55987909
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one
• SMILES: O=c1c2cccnc2nc(SCc2csc(Cc3ccccc3)n2)n1CC1CCCO1
• InChI: InChI=1S/C23H22N4O2S2/c28-22-19-9-4-10-24-21(19)26-23(27(22)13-18-8-5-11-29-18)31-15-17-14-30-20(25-17)12-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,18H,5,8,11-13,15H2
• InChIKey: IWVCJWMLKVJWOB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 69.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one (CID 55987909) is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is O=c1c2cccnc2nc(SCc2csc(Cc3ccccc3)n2)n1CC1CCCO1.

What is the InChIKey of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is IWVCJWMLKVJWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c28-22-19-9-4-10-24-21(19)26-23(27(22)13-18-8-5-11-29-18)31-15-17-14-30-20(25-17)12-16-6-2-1-3-7-16/h1-4,6-7,9-10,14,18H,5,8,11-13,15H2.

What are the key properties of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one?

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 450.59 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55987909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).