2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid

C17H20N2O4S — CID 4147816

About 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid

2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid (PubChem CID 4147816) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid
• PubChem CID: 4147816
• Molecular Formula: C17H20N2O4S
• Molecular Weight: 348.42 g/mol
• Exact Mass: 348.11
• IUPAC Name: 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid
• SMILES: C=CCn1c(CC(=O)O)nc2sc3c(c2c1=O)CC(C(C)C)OC3
• InChI: InChI=1S/C17H20N2O4S/c1-4-5-19-13(7-14(20)21)18-16-15(17(19)22)10-6-11(9(2)3)23-8-12(10)24-16/h4,9,11H,1,5-8H2,2-3H3,(H,20,21)
• InChIKey: GNDZRDMWYVGADY-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.42
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid?

The IUPAC name of 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid (CID 4147816) is 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid.

What is the SMILES notation for 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid?

The canonical SMILES for 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid is C=CCn1c(CC(=O)O)nc2sc3c(c2c1=O)CC(C(C)C)OC3.

What is the InChIKey of 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid?

The InChIKey is GNDZRDMWYVGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-5-19-13(7-14(20)21)18-16-15(17(19)22)10-6-11(9(2)3)23-8-12(10)24-16/h4,9,11H,1,5-8H2,2-3H3,(H,20,21).

What are the key properties of 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid?

2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid has a molecular weight of 348.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-oxo-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetic acid is sourced from PubChem (CID 4147816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).