2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid

C20H21NO5S2 — CID 99796187

About 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid

2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid (PubChem CID 99796187) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid
• PubChem CID: 99796187
• Molecular Formula: C20H21NO5S2
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.09
• IUPAC Name: 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid
• SMILES: COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCC(=O)O
• InChI: InChI=1S/C20H21NO5S2/c1-25-13-7-10(4-5-12(13)26-8-14(22)23)16-15-9-2-3-11(6-9)17(15)27-19-18(16)28-20(24)21-19/h4-5,7,9,11,15-17H,2-3,6,8H2,1H3,(H,21,24)(H,22,23)/t9-,11+,15+,16+,17+/m0/s1
• InChIKey: QPWLFORJVUFMQF-NRODXNSYSA-N
• XLogP: 3.56
• TPSA: 88.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid (CID 99796187) is 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid is COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]23)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid?

The InChIKey is QPWLFORJVUFMQF-NRODXNSYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-25-13-7-10(4-5-12(13)26-8-14(22)23)16-15-9-2-3-11(6-9)17(15)27-19-18(16)28-20(24)21-19/h4-5,7,9,11,15-17H,2-3,6,8H2,1H3,(H,21,24)(H,22,23)/t9-,11+,15+,16+,17+/m0/s1.

What are the key properties of 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid?

2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid has a molecular weight of 419.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[(1R,2R,9S,10R,11S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]acetic acid is sourced from PubChem (CID 99796187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).