6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one

C25H28N6OS — CID 1454857

About 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one

6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one (PubChem CID 1454857) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one
• PubChem CID: 1454857
• Molecular Formula: C25H28N6OS
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.20
• IUPAC Name: 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCSCC3)cc2c1
• InChI: InChI=1S/C25H28N6OS/c1-17-14-18(2)22-20(15-17)16-21(25(32)26-22)23(30-10-12-33-13-11-30)24-27-28-29-31(24)9-8-19-6-4-3-5-7-19/h3-7,14-16,23H,8-13H2,1-2H3,(H,26,32)/t23-/m0/s1
• InChIKey: ATKCDOMEIMVZQS-QHCPKHFHSA-N
• XLogP: 3.51
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one?

The IUPAC name of 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one (CID 1454857) is 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one.

What is the SMILES notation for 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one?

The canonical SMILES for 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCSCC3)cc2c1.

What is the InChIKey of 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one?

The InChIKey is ATKCDOMEIMVZQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-17-14-18(2)22-20(15-17)16-21(25(32)26-22)23(30-10-12-33-13-11-30)24-27-28-29-31(24)9-8-19-6-4-3-5-7-19/h3-7,14-16,23H,8-13H2,1-2H3,(H,26,32)/t23-/m0/s1.

What are the key properties of 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one?

6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one has a molecular weight of 460.61 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1454857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).