2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C29H31N3O3S2 — CID 4254955

About 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 4254955) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 4254955
• Molecular Formula: C29H31N3O3S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
• SMILES: Cc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nc3sc4c(c3c2=O)CC(C(C)C)OC4)c1
• InChI: InChI=1S/C29H31N3O3S2/c1-18(2)23-15-22-24(16-35-23)37-27-26(22)28(34)32(21-11-7-8-19(3)14-21)29(31-27)36-17-25(33)30-13-12-20-9-5-4-6-10-20/h4-11,14,18,23H,12-13,15-17H2,1-3H3,(H,30,33)
• InChIKey: FETWWBLLLWWYTP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 4254955) is 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nc3sc4c(c3c2=O)CC(C(C)C)OC4)c1.

What is the InChIKey of 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?

The InChIKey is FETWWBLLLWWYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-18(2)23-15-22-24(16-35-23)37-27-26(22)28(34)32(21-11-7-8-19(3)14-21)29(31-27)36-17-25(33)30-13-12-20-9-5-4-6-10-20/h4-11,14,18,23H,12-13,15-17H2,1-3H3,(H,30,33).

What are the key properties of 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?

2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 533.72 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-methylphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4254955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).