(7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

C23H29N3OS — CID 7453942

About (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one

(7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (PubChem CID 7453942) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

Molecular Properties

• Compound Name: (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
• PubChem CID: 7453942
• Molecular Formula: C23H29N3OS
• Molecular Weight: 395.57 g/mol
• Exact Mass: 395.20
• IUPAC Name: (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
• SMILES: CC(C)c1ccc(Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1
• InChI: InChI=1S/C23H29N3OS/c1-14(2)16-8-6-15(7-9-16)13-26-22(27)20-18-11-10-17(23(3,4)5)12-19(18)28-21(20)24-25-26/h6-9,14,17H,10-13H2,1-5H3/t17-/m1/s1
• InChIKey: NEWGYFGUBVRGPX-QGZVFWFLSA-N
• XLogP: 5.18
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

The IUPAC name of (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one (CID 7453942) is (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one.

What is the SMILES notation for (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

The canonical SMILES for (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is CC(C)c1ccc(Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1.

What is the InChIKey of (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

The InChIKey is NEWGYFGUBVRGPX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-14(2)16-8-6-15(7-9-16)13-26-22(27)20-18-11-10-17(23(3,4)5)12-19(18)28-21(20)24-25-26/h6-9,14,17H,10-13H2,1-5H3/t17-/m1/s1.

What are the key properties of (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one?

(7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one has a molecular weight of 395.57 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-tert-butyl-3-[(4-propan-2-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one is sourced from PubChem (CID 7453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).