4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C20H21N3O2S — CID 9456917

About 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 9456917) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• PubChem CID: 9456917
• Molecular Formula: C20H21N3O2S
• Molecular Weight: 367.47 g/mol
• Exact Mass: 367.14
• IUPAC Name: 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
• SMILES: Cc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C20H21N3O2S/c1-12(14-7-4-3-5-8-14)11-21-18(24)17-13(2)16-19(26-17)22-15-9-6-10-23(15)20(16)25/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,21,24)/t12-/m1/s1
• InChIKey: DNEQFZMWKBJUSW-GFCCVEGCSA-N
• XLogP: 3.25
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.47
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 9456917) is 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is DNEQFZMWKBJUSW-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12(14-7-4-3-5-8-14)11-21-18(24)17-13(2)16-19(26-17)22-15-9-6-10-23(15)20(16)25/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,21,24)/t12-/m1/s1.

What are the key properties of 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 9456917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).