2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid

C21H23N3O3S2 — CID 18849739

About 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid

2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid (PubChem CID 18849739) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid
• PubChem CID: 18849739
• Molecular Formula: C21H23N3O3S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.12
• IUPAC Name: 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid
• SMILES: Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCN(C(C)C)C4)cc1
• InChI: InChI=1S/C21H23N3O3S2/c1-12(2)23-9-8-15-16(10-23)29-19-18(15)20(27)24(14-6-4-13(3)5-7-14)21(22-19)28-11-17(25)26/h4-7,12H,8-11H2,1-3H3,(H,25,26)
• InChIKey: YTLVJBJDCFOEEU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid (CID 18849739) is 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid is Cc1ccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCN(C(C)C)C4)cc1.

What is the InChIKey of 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid?

The InChIKey is YTLVJBJDCFOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-12(2)23-9-8-15-16(10-23)29-19-18(15)20(27)24(14-6-4-13(3)5-7-14)21(22-19)28-11-17(25)26/h4-7,12H,8-11H2,1-3H3,(H,25,26).

What are the key properties of 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid?

2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid has a molecular weight of 429.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methylphenyl)-3-oxo-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 18849739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).